+ subroutine etotal(energia,fact)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+
+#ifndef ISNAN
+ external proc_proc
+#endif
+#ifdef WINPGI
+cMS$ATTRIBUTES C :: proc_proc
+#endif
+
+ include 'COMMON.IOUNITS'
+ double precision energia(0:max_ene),energia1(0:max_ene+1)
+ include 'COMMON.FFIELD'
+ include 'COMMON.DERIV'
+ include 'COMMON.INTERACT'
+ include 'COMMON.SBRIDGE'
+ include 'COMMON.CHAIN'
+ include 'COMMON.SHIELD'
+ include 'COMMON.CONTROL'
+ include 'COMMON.TORCNSTR'
+ include 'COMMON.SAXS'
+ double precision fact(6)
+c write(iout, '(a,i2)')'Calling etotal ipot=',ipot
+c call flush(iout)
+cd print *,'nnt=',nnt,' nct=',nct
+C
+C Compute the side-chain and electrostatic interaction energy
+C
+ goto (101,102,103,104,105) ipot
+C Lennard-Jones potential.
+ 101 call elj(evdw,evdw_t)
+cd print '(a)','Exit ELJ'
+ goto 106
+C Lennard-Jones-Kihara potential (shifted).
+ 102 call eljk(evdw,evdw_t)
+ goto 106
+C Berne-Pechukas potential (dilated LJ, angular dependence).
+ 103 call ebp(evdw,evdw_t)
+ goto 106
+C Gay-Berne potential (shifted LJ, angular dependence).
+ 104 call egb(evdw,evdw_t)
+ goto 106
+C Gay-Berne-Vorobjev potential (shifted LJ, angular dependence).
+ 105 call egbv(evdw,evdw_t)
+C
+C Calculate electrostatic (H-bonding) energy of the main chain.
+C
+ 106 continue
+c write (iout,*) "Sidechain"
+ call flush(iout)
+ call vec_and_deriv
+ if (shield_mode.eq.1) then
+ call set_shield_fac
+ else if (shield_mode.eq.2) then
+ call set_shield_fac2
+ endif
+ call eelec(ees,evdw1,eel_loc,eello_turn3,eello_turn4)
+c write(iout,*) 'po eelec'
+c call flush(iout)
+
+C Calculate excluded-volume interaction energy between peptide groups
+C and side chains.
+C
+ call escp(evdw2,evdw2_14)
+c
+c Calculate the bond-stretching energy
+c
+
+ call ebond(estr)
+C write (iout,*) "estr",estr
+C
+C Calculate the disulfide-bridge and other energy and the contributions
+C from other distance constraints.
+cd print *,'Calling EHPB'
+ call edis(ehpb)
+cd print *,'EHPB exitted succesfully.'
+C
+C Calculate the virtual-bond-angle energy.
+C
+C print *,'Bend energy finished.'
+ if (wang.gt.0d0) then
+ if (tor_mode.eq.0) then
+ call ebend(ebe)
+ else
+C ebend kcc is Kubo cumulant clustered rigorous attemp to derive the
+C energy function
+ call ebend_kcc(ebe)
+ endif
+ else
+ ebe=0.0d0
+ endif
+ ethetacnstr=0.0d0
+ if (with_theta_constr) call etheta_constr(ethetacnstr)
+c call ebend(ebe,ethetacnstr)
+cd print *,'Bend energy finished.'
+C
+C Calculate the SC local energy.
+C
+ call esc(escloc)
+C print *,'SCLOC energy finished.'
+C
+C Calculate the virtual-bond torsional energy.
+C
+ if (wtor.gt.0.0d0) then
+ if (tor_mode.eq.0) then
+ call etor(etors,fact(1))
+ else
+C etor kcc is Kubo cumulant clustered rigorous attemp to derive the
+C energy function
+ call etor_kcc(etors,fact(1))
+ endif
+ else
+ etors=0.0d0
+ endif
+ edihcnstr=0.0d0
+ if (ndih_constr.gt.0) call etor_constr(edihcnstr)
+c print *,"Processor",myrank," computed Utor"
+C
+C 6/23/01 Calculate double-torsional energy
+C
+ if ((wtor_d.gt.0.0d0).and.(tor_mode.eq.0)) then
+ call etor_d(etors_d,fact(2))
+ else
+ etors_d=0
+ endif
+c print *,"Processor",myrank," computed Utord"
+C
+ call eback_sc_corr(esccor)
+
+ if (wliptran.gt.0) then
+ call Eliptransfer(eliptran)
+ endif
+
+C
+C 12/1/95 Multi-body terms
+C
+ n_corr=0
+ n_corr1=0
+ if (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0
+ & .or. wturn6.gt.0.0d0) then
+c write(iout,*)"calling multibody_eello"
+ call multibody_eello(ecorr,ecorr5,ecorr6,eturn6,n_corr,n_corr1)
+c write (iout,*) 'n_corr=',n_corr,' n_corr1=',n_corr1
+c write (iout,*) ecorr,ecorr5,ecorr6,eturn6
+ else
+ ecorr=0.0d0
+ ecorr5=0.0d0
+ ecorr6=0.0d0
+ eturn6=0.0d0
+ endif
+ if (wcorr4.eq.0.0d0 .and. wcorr.gt.0.0d0) then
+c write (iout,*) "Calling multibody_hbond"
+ call multibody_hb(ecorr,ecorr5,ecorr6,n_corr,n_corr1)
+ endif
+c write (iout,*) "NSAXS",nsaxs
+ if (nsaxs.gt.0 .and. saxs_mode.eq.0) then
+ call e_saxs(Esaxs_constr)
+c write (iout,*) "From Esaxs: Esaxs_constr",Esaxs_constr
+ else if (nsaxs.gt.0 .and. saxs_mode.gt.0) then
+ call e_saxsC(Esaxs_constr)
+c write (iout,*) "From EsaxsC: Esaxs_constr",Esaxs_constr
+ else
+ Esaxs_constr = 0.0d0
+ endif
+c write (iout,*) "ft(6)",fact(6)," evdw",evdw," evdw_t",evdw_t
+ if (constr_homology.ge.1) then
+ call e_modeller(ehomology_constr)
+ else
+ ehomology_constr=0.0d0
+ endif
+
+c write(iout,*) "TEST_ENE1 ehomology_constr=",ehomology_constr
+#ifdef DFA
+C BARTEK for dfa test!
+ if (wdfa_dist.gt.0) call edfad(edfadis)
+c write(iout,*)'edfad is finished!', wdfa_dist,edfadis
+ if (wdfa_tor.gt.0) call edfat(edfator)
+c write(iout,*)'edfat is finished!', wdfa_tor,edfator
+ if (wdfa_nei.gt.0) call edfan(edfanei)
+c write(iout,*)'edfan is finished!', wdfa_nei,edfanei
+ if (wdfa_beta.gt.0) call edfab(edfabet)
+c write(iout,*)'edfab is finished!', wdfa_beta,edfabet
+#endif
+
+#ifdef SPLITELE
+ if (shield_mode.gt.0) then
+ etot=fact(1)*wsc*(evdw+fact(6)*evdw_t)+fact(1)*wscp*evdw2
+ & +welec*fact(1)*ees
+ & +fact(1)*wvdwpp*evdw1
+ & +wang*ebe+wtor*fact(1)*etors+wscloc*escloc
+ & +wstrain*ehpb+wcorr*fact(3)*ecorr+wcorr5*fact(4)*ecorr5
+ & +wcorr6*fact(5)*ecorr6+wturn4*fact(3)*eello_turn4
+ & +wturn3*fact(2)*eello_turn3+wturn6*fact(5)*eturn6
+ & +wel_loc*fact(2)*eel_loc+edihcnstr+wtor_d*fact(2)*etors_d
+ & +wbond*estr+wsccor*fact(1)*esccor+ethetacnstr
+ & +wliptran*eliptran+wsaxs*esaxs_constr+ehomology_constr
+ & +wdfa_dist*edfadis+wdfa_tor*edfator+wdfa_nei*edfanei
+ & +wdfa_beta*edfabet
+ else
+ etot=wsc*(evdw+fact(6)*evdw_t)+wscp*evdw2+welec*fact(1)*ees
+ & +wvdwpp*evdw1
+ & +wang*ebe+wtor*fact(1)*etors+wscloc*escloc
+ & +wstrain*ehpb+wcorr*fact(3)*ecorr+wcorr5*fact(4)*ecorr5
+ & +wcorr6*fact(5)*ecorr6+wturn4*fact(3)*eello_turn4
+ & +wturn3*fact(2)*eello_turn3+wturn6*fact(5)*eturn6
+ & +wel_loc*fact(2)*eel_loc+edihcnstr+wtor_d*fact(2)*etors_d
+ & +wbond*estr+wsccor*fact(1)*esccor+ethetacnstr
+ & +wliptran*eliptran+wsaxs*esaxs_constr+ehomology_constr
+ & +wdfa_dist*edfadis+wdfa_tor*edfator+wdfa_nei*edfanei
+ & +wdfa_beta*edfabet
+ endif
+#else
+ if (shield_mode.gt.0) then
+ etot=fact(1)wsc*(evdw+fact(6)*evdw_t)+fact(1)*wscp*evdw2
+ & +welec*fact(1)*(ees+evdw1)
+ & +wang*ebe+wtor*fact(1)*etors+wscloc*escloc
+ & +wstrain*ehpb+wcorr*fact(3)*ecorr+wcorr5*fact(4)*ecorr5
+ & +wcorr6*fact(5)*ecorr6+wturn4*fact(3)*eello_turn4
+ & +wturn3*fact(2)*eello_turn3+wturn6*fact(5)*eturn6
+ & +wel_loc*fact(2)*eel_loc+edihcnstr+wtor_d*fact(2)*etors_d
+ & +wbond*estr+wsccor*fact(1)*esccor+ethetacnstr
+ & +wliptran*eliptran+wsaxs*esaxs_constr+ehomology_constr
+ & +wdfa_dist*edfadis+wdfa_tor*edfator+wdfa_nei*edfanei
+ & +wdfa_beta*edfabet
+ else
+ etot=wsc*(evdw+fact(6)*evdw_t)+wscp*evdw2
+ & +welec*fact(1)*(ees+evdw1)
+ & +wang*ebe+wtor*fact(1)*etors+wscloc*escloc
+ & +wstrain*ehpb+wcorr*fact(3)*ecorr+wcorr5*fact(4)*ecorr5
+ & +wcorr6*fact(5)*ecorr6+wturn4*fact(3)*eello_turn4
+ & +wturn3*fact(2)*eello_turn3+wturn6*fact(5)*eturn6
+ & +wel_loc*fact(2)*eel_loc+edihcnstr+wtor_d*fact(2)*etors_d
+ & +wbond*estr+wsccor*fact(1)*esccor+ethetacnstr
+ & +wliptran*eliptran+wsaxs*esaxs_constr+ehomology_constr
+ & +wdfa_dist*edfadis+wdfa_tor*edfator+wdfa_nei*edfanei
+ & +wdfa_beta*edfabet
+ endif
+#endif
+ energia(0)=etot
+ energia(1)=evdw
+#ifdef SCP14
+ energia(2)=evdw2-evdw2_14
+ energia(17)=evdw2_14
+#else
+ energia(2)=evdw2
+ energia(17)=0.0d0
+#endif
+#ifdef SPLITELE
+ energia(3)=ees
+ energia(16)=evdw1
+#else
+ energia(3)=ees+evdw1
+ energia(16)=0.0d0
+#endif
+ energia(4)=ecorr
+ energia(5)=ecorr5
+ energia(6)=ecorr6
+ energia(7)=eel_loc
+ energia(8)=eello_turn3
+ energia(9)=eello_turn4
+ energia(10)=eturn6
+ energia(11)=ebe
+ energia(12)=escloc
+ energia(13)=etors
+ energia(14)=etors_d
+ energia(15)=ehpb
+ energia(18)=estr
+ energia(19)=esccor
+ energia(20)=edihcnstr
+ energia(21)=evdw_t
+ energia(22)=eliptran
+ energia(24)=ethetacnstr
+ energia(26)=esaxs_constr
+ energia(27)=ehomology_constr
+ energia(28)=edfadis
+ energia(29)=edfator
+ energia(30)=edfanei
+ energia(31)=edfabet
+c detecting NaNQ
+#ifdef ISNAN
+#ifdef AIX
+ if (isnan(etot).ne.0) energia(0)=1.0d+99
+#else
+ if (isnan(etot)) energia(0)=1.0d+99
+#endif
+#else
+ i=0
+#ifdef WINPGI
+ idumm=proc_proc(etot,i)
+#else
+ call proc_proc(etot,i)
+#endif
+ if(i.eq.1)energia(0)=1.0d+99
+#endif
+#ifdef MPL
+c endif
+#endif
+#ifdef DEBUG
+ call enerprint(energia,fact)
+#endif
+ if (calc_grad) then
+C
+C Sum up the components of the Cartesian gradient.
+C
+#ifdef SPLITELE
+ do i=1,nct
+ do j=1,3
+ if (shield_mode.eq.0) then
+ gradc(j,i,icg)=wsc*gvdwc(j,i)+wscp*gvdwc_scp(j,i)+
+ & welec*fact(1)*gelc(j,i)+wvdwpp*gvdwpp(j,i)+
+ & wbond*gradb(j,i)+
+ & wstrain*ghpbc(j,i)+
+ & wcorr*fact(3)*gradcorr(j,i)+
+ & wel_loc*fact(2)*gel_loc(j,i)+
+ & wturn3*fact(2)*gcorr3_turn(j,i)+
+ & wturn4*fact(3)*gcorr4_turn(j,i)+
+ & wcorr5*fact(4)*gradcorr5(j,i)+
+ & wcorr6*fact(5)*gradcorr6(j,i)+
+ & wturn6*fact(5)*gcorr6_turn(j,i)+
+ & wsccor*fact(2)*gsccorc(j,i)
+ & +wliptran*gliptranc(j,i)+
+ & wdfa_dist*gdfad(j,i)+
+ & wdfa_tor*gdfat(j,i)+
+ & wdfa_nei*gdfan(j,i)+
+ & wdfa_beta*gdfab(j,i)
+ gradx(j,i,icg)=wsc*gvdwx(j,i)+wscp*gradx_scp(j,i)+
+ & wbond*gradbx(j,i)+
+ & wstrain*ghpbx(j,i)+wcorr*gradxorr(j,i)+
+ & wsccor*fact(2)*gsccorx(j,i)
+ & +wliptran*gliptranx(j,i)
+ else
+ gradc(j,i,icg)=fact(1)*wsc*gvdwc(j,i)
+ & +fact(1)*wscp*gvdwc_scp(j,i)+
+ & welec*fact(1)*gelc(j,i)+fact(1)*wvdwpp*gvdwpp(j,i)+
+ & wbond*gradb(j,i)+
+ & wstrain*ghpbc(j,i)+
+ & wcorr*fact(3)*gradcorr(j,i)+
+ & wel_loc*fact(2)*gel_loc(j,i)+
+ & wturn3*fact(2)*gcorr3_turn(j,i)+
+ & wturn4*fact(3)*gcorr4_turn(j,i)+
+ & wcorr5*fact(4)*gradcorr5(j,i)+
+ & wcorr6*fact(5)*gradcorr6(j,i)+
+ & wturn6*fact(5)*gcorr6_turn(j,i)+
+ & wsccor*fact(2)*gsccorc(j,i)
+ & +wliptran*gliptranc(j,i)
+ & +welec*gshieldc(j,i)
+ & +welec*gshieldc_loc(j,i)
+ & +wcorr*gshieldc_ec(j,i)
+ & +wcorr*gshieldc_loc_ec(j,i)
+ & +wturn3*gshieldc_t3(j,i)
+ & +wturn3*gshieldc_loc_t3(j,i)
+ & +wturn4*gshieldc_t4(j,i)
+ & +wturn4*gshieldc_loc_t4(j,i)
+ & +wel_loc*gshieldc_ll(j,i)
+ & +wel_loc*gshieldc_loc_ll(j,i)+
+ & wdfa_dist*gdfad(j,i)+
+ & wdfa_tor*gdfat(j,i)+
+ & wdfa_nei*gdfan(j,i)+
+ & wdfa_beta*gdfab(j,i)
+ gradx(j,i,icg)=fact(1)*wsc*gvdwx(j,i)
+ & +fact(1)*wscp*gradx_scp(j,i)+
+ & wbond*gradbx(j,i)+
+ & wstrain*ghpbx(j,i)+wcorr*gradxorr(j,i)+
+ & wsccor*fact(2)*gsccorx(j,i)
+ & +wliptran*gliptranx(j,i)
+ & +welec*gshieldx(j,i)
+ & +wcorr*gshieldx_ec(j,i)
+ & +wturn3*gshieldx_t3(j,i)
+ & +wturn4*gshieldx_t4(j,i)
+ & +wel_loc*gshieldx_ll(j,i)
+
+
+ endif
+ enddo
+#else
+ do i=1,nct
+ do j=1,3
+ if (shield_mode.eq.0) then
+ gradc(j,i,icg)=wsc*gvdwc(j,i)+wscp*gvdwc_scp(j,i)+
+ & welec*fact(1)*gelc(j,i)+wstrain*ghpbc(j,i)+
+ & wbond*gradb(j,i)+
+ & wcorr*fact(3)*gradcorr(j,i)+
+ & wel_loc*fact(2)*gel_loc(j,i)+
+ & wturn3*fact(2)*gcorr3_turn(j,i)+
+ & wturn4*fact(3)*gcorr4_turn(j,i)+
+ & wcorr5*fact(4)*gradcorr5(j,i)+
+ & wcorr6*fact(5)*gradcorr6(j,i)+
+ & wturn6*fact(5)*gcorr6_turn(j,i)+
+ & wsccor*fact(2)*gsccorc(j,i)
+ & +wliptran*gliptranc(j,i)+
+ & wdfa_dist*gdfad(j,i)+
+ & wdfa_tor*gdfat(j,i)+
+ & wdfa_nei*gdfan(j,i)+
+ & wdfa_beta*gdfab(j,i)
+ gradx(j,i,icg)=wsc*gvdwx(j,i)+wscp*gradx_scp(j,i)+
+ & wbond*gradbx(j,i)+
+ & wstrain*ghpbx(j,i)+wcorr*gradxorr(j,i)+
+ & wsccor*fact(1)*gsccorx(j,i)
+ & +wliptran*gliptranx(j,i)
+ else
+ gradc(j,i,icg)=fact(1)*wsc*gvdwc(j,i)+
+ & fact(1)*wscp*gvdwc_scp(j,i)+
+ & welec*fact(1)*gelc(j,i)+wstrain*ghpbc(j,i)+
+ & wbond*gradb(j,i)+
+ & wcorr*fact(3)*gradcorr(j,i)+
+ & wel_loc*fact(2)*gel_loc(j,i)+
+ & wturn3*fact(2)*gcorr3_turn(j,i)+
+ & wturn4*fact(3)*gcorr4_turn(j,i)+
+ & wcorr5*fact(4)*gradcorr5(j,i)+
+ & wcorr6*fact(5)*gradcorr6(j,i)+
+ & wturn6*fact(5)*gcorr6_turn(j,i)+
+ & wsccor*fact(2)*gsccorc(j,i)
+ & +wliptran*gliptranc(j,i)
+ & +welec*gshieldc(j,i)
+ & +welec*gshieldc_loc(j,i)
+ & +wcorr*gshieldc_ec(j,i)
+ & +wcorr*gshieldc_loc_ec(j,i)
+ & +wturn3*gshieldc_t3(j,i)
+ & +wturn3*gshieldc_loc_t3(j,i)
+ & +wturn4*gshieldc_t4(j,i)
+ & +wturn4*gshieldc_loc_t4(j,i)
+ & +wel_loc*gshieldc_ll(j,i)
+ & +wel_loc*gshieldc_loc_ll(j,i)+
+ & wdfa_dist*gdfad(j,i)+
+ & wdfa_tor*gdfat(j,i)+
+ & wdfa_nei*gdfan(j,i)+
+ & wdfa_beta*gdfab(j,i)
+ gradx(j,i,icg)=fact(1)*wsc*gvdwx(j,i)+
+ & fact(1)*wscp*gradx_scp(j,i)+
+ & wbond*gradbx(j,i)+
+ & wstrain*ghpbx(j,i)+wcorr*gradxorr(j,i)+
+ & wsccor*fact(1)*gsccorx(j,i)
+ & +wliptran*gliptranx(j,i)
+ & +welec*gshieldx(j,i)
+ & +wcorr*gshieldx_ec(j,i)
+ & +wturn3*gshieldx_t3(j,i)
+ & +wturn4*gshieldx_t4(j,i)
+ & +wel_loc*gshieldx_ll(j,i)
+ endif
+ enddo
+#endif
+ enddo
+
+
+ do i=1,nres-3
+ gloc(i,icg)=gloc(i,icg)+wcorr*fact(3)*gcorr_loc(i)
+ & +wcorr5*fact(4)*g_corr5_loc(i)
+ & +wcorr6*fact(5)*g_corr6_loc(i)
+ & +wturn4*fact(3)*gel_loc_turn4(i)
+ & +wturn3*fact(2)*gel_loc_turn3(i)
+ & +wturn6*fact(5)*gel_loc_turn6(i)
+ & +wel_loc*fact(2)*gel_loc_loc(i)
+c & +wsccor*fact(1)*gsccor_loc(i)
+c BYLA ROZNICA Z CLUSTER< OSTATNIA LINIA DODANA
+ enddo
+ endif
+ if (dyn_ss) call dyn_set_nss
+ return
+ end
+C------------------------------------------------------------------------
+ subroutine enerprint(energia,fact)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.FFIELD'
+ include 'COMMON.SBRIDGE'
+ include 'COMMON.CONTROL'
+ double precision energia(0:max_ene),fact(6)
+ etot=energia(0)
+ evdw=energia(1)+fact(6)*energia(21)
+#ifdef SCP14
+ evdw2=energia(2)+energia(17)
+#else
+ evdw2=energia(2)
+#endif
+ ees=energia(3)
+#ifdef SPLITELE
+ evdw1=energia(16)
+#endif
+ ecorr=energia(4)
+ ecorr5=energia(5)
+ ecorr6=energia(6)
+ eel_loc=energia(7)
+ eello_turn3=energia(8)
+ eello_turn4=energia(9)
+ eello_turn6=energia(10)
+ ebe=energia(11)
+ escloc=energia(12)
+ etors=energia(13)
+ etors_d=energia(14)
+ ehpb=energia(15)
+ esccor=energia(19)
+ edihcnstr=energia(20)
+ estr=energia(18)
+ ethetacnstr=energia(24)
+ eliptran=energia(22)
+ esaxs=energia(26)
+ ehomology_constr=energia(27)
+C Bartek
+ edfadis = energia(28)
+ edfator = energia(29)
+ edfanei = energia(30)
+ edfabet = energia(31)
+#ifdef SPLITELE
+ write(iout,10) evdw,wsc,evdw2,wscp,ees,welec*fact(1),evdw1,wvdwpp,
+ & estr,wbond,ebe,wang,escloc,wscloc,etors,wtor*fact(1),
+ & etors_d,wtor_d*fact(2),ehpb,wstrain,ecorr,wcorr*fact(3),
+ & ecorr5,wcorr5*fact(4),ecorr6,wcorr6*fact(5),eel_loc,
+ & wel_loc*fact(2),eello_turn3,wturn3*fact(2),
+ & eello_turn4,wturn4*fact(3),eello_turn6,wturn6*fact(5),
+ & esccor,wsccor*fact(1),edihcnstr,
+ & ethetacnstr,ebr*nss,Uconst,wumb,eliptran,wliptran,Eafmforc,
+ & etube,wtube,esaxs,wsaxs,ehomology_constr,
+ & edfadis,wdfa_dist,edfator,wdfa_tor,edfanei,wdfa_nei,
+ & edfabet,wdfa_beta,
+ & etot
+ 10 format (/'Virtual-chain energies:'//
+ & 'EVDW= ',1pE16.6,' WEIGHT=',1pE16.6,' (SC-SC)'/
+ & 'EVDW2= ',1pE16.6,' WEIGHT=',1pE16.6,' (SC-p)'/
+ & 'EES= ',1pE16.6,' WEIGHT=',1pE16.6,' (p-p)'/
+ & 'EVDWPP=',1pE16.6,' WEIGHT=',1pE16.6,' (p-p VDW)'/
+ & 'ESTR= ',1pE16.6,' WEIGHT=',1pE16.6,' (stretching)'/
+ & 'EBE= ',1pE16.6,' WEIGHT=',1pE16.6,' (bending)'/
+ & 'ESC= ',1pE16.6,' WEIGHT=',1pE16.6,' (SC local)'/
+ & 'ETORS= ',1pE16.6,' WEIGHT=',1pE16.6,' (torsional)'/
+ & 'ETORSD=',1pE16.6,' WEIGHT=',1pE16.6,' (double torsional)'/
+ & 'EHBP= ',1pE16.6,' WEIGHT=',1pE16.6,
+ & ' (SS bridges & dist. cnstr.)'/
+ & 'ECORR4=',1pE16.6,' WEIGHT=',1pE16.6,' (multi-body)'/
+ & 'ECORR5=',1pE16.6,' WEIGHT=',1pE16.6,' (multi-body)'/
+ & 'ECORR6=',1pE16.6,' WEIGHT=',1pE16.6,' (multi-body)'/
+ & 'EELLO= ',1pE16.6,' WEIGHT=',1pE16.6,' (electrostatic-local)'/
+ & 'ETURN3=',1pE16.6,' WEIGHT=',1pE16.6,' (turns, 3rd order)'/
+ & 'ETURN4=',1pE16.6,' WEIGHT=',1pE16.6,' (turns, 4th order)'/
+ & 'ETURN6=',1pE16.6,' WEIGHT=',1pE16.6,' (turns, 6th order)'/
+ & 'ESCCOR=',1pE16.6,' WEIGHT=',1pE16.6,' (backbone-rotamer corr)'/
+ & 'EDIHC= ',1pE16.6,' (virtual-bond dihedral angle restraints)'/
+ & 'ETHETC=',1pE16.6,' (virtual-bond angle restraints)'/
+ & 'ESS= ',1pE16.6,' (disulfide-bridge intrinsic energy)'/
+ & 'UCONST=',1pE16.6,' WEIGHT=',1pE16.6' (umbrella restraints)'/
+ & 'ELT= ',1pE16.6,' WEIGHT=',1pE16.6,' (Lipid transfer)'/
+ & 'EAFM= ',1pE16.6,' (atomic-force microscopy)'/
+ & 'ETUBE= ',1pE16.6,' WEIGHT=',1pE16.6,' (tube confinment)'/
+ & 'E_SAXS=',1pE16.6,' WEIGHT=',1pE16.6,' (SAXS restraints)'/
+ & 'H_CONS=',1pE16.6,' (Homology model constraints energy)'/
+ & 'EDFAD= ',1pE16.6,' WEIGHT=',1pE16.6,' (DFA distance energy)'/
+ & 'EDFAT= ',1pE16.6,' WEIGHT=',1pE16.6,' (DFA torsion energy)'/
+ & 'EDFAN= ',1pE16.6,' WEIGHT=',1pE16.6,' (DFA NCa energy)'/
+ & 'EDFAB= ',1pE16.6,' WEIGHT=',1pE16.6,' (DFA Beta energy)'/
+ & 'ETOT= ',1pE16.6,' (total)')
+
+#else
+ write (iout,10) evdw,wsc,evdw2,wscp,ees,welec*fact(1),
+ & estr,wbond,ebe,wang,escloc,wscloc,etors,wtor*fact(1),
+ & etors_d,wtor_d*fact(2),ehpb,wstrain,ecorr,wcorr*fact(3),
+ & ecorr5,wcorr5*fact(4),ecorr6,wcorr6*fact(5),
+ & eel_loc,wel_loc*fact(2),eello_turn3,wturn3*fact(2),
+ & eello_turn4,wturn4*fact(3),eello_turn6,wturn6*fact(5),
+ & esccor,wsccor*fact(1),edihcnstr,
+ & ethetacnstr,ebr*nss,Uconst,wumb,eliptran,wliptran,Eafmforc,
+ & etube,wtube,esaxs,wsaxs,ehomology_constr,
+ & edfadis,wdfa_dist,edfator,wdfa_tor,edfanei,wdfa_nei,
+ & edfabet,wdfa_beta,
+ & etot
+ 10 format (/'Virtual-chain energies:'//
+ & 'EVDW= ',1pE16.6,' WEIGHT=',1pE16.6,' (SC-SC)'/
+ & 'EVDW2= ',1pE16.6,' WEIGHT=',1pE16.6,' (SC-p)'/
+ & 'EES= ',1pE16.6,' WEIGHT=',1pE16.6,' (p-p)'/
+ & 'ESTR= ',1pE16.6,' WEIGHT=',1pE16.6,' (stretching)'/
+ & 'EBE= ',1pE16.6,' WEIGHT=',1pE16.6,' (bending)'/
+ & 'ESC= ',1pE16.6,' WEIGHT=',1pE16.6,' (SC local)'/
+ & 'ETORS= ',1pE16.6,' WEIGHT=',1pE16.6,' (torsional)'/
+ & 'ETORSD=',1pE16.6,' WEIGHT=',1pE16.6,' (double torsional)'/
+ & 'EHBP= ',1pE16.6,' WEIGHT=',1pE16.6,
+ & ' (SS bridges & dist. restr.)'/
+ & 'ECORR4=',1pE16.6,' WEIGHT=',1pE16.6,' (multi-body)'/
+ & 'ECORR5=',1pE16.6,' WEIGHT=',1pE16.6,' (multi-body)'/
+ & 'ECORR6=',1pE16.6,' WEIGHT=',1pE16.6,' (multi-body)'/
+ & 'EELLO= ',1pE16.6,' WEIGHT=',1pE16.6,' (electrostatic-local)'/
+ & 'ETURN3=',1pE16.6,' WEIGHT=',1pE16.6,' (turns, 3rd order)'/
+ & 'ETURN4=',1pE16.6,' WEIGHT=',1pE16.6,' (turns, 4th order)'/
+ & 'ETURN6=',1pE16.6,' WEIGHT=',1pE16.6,' (turns, 6th order)'/
+ & 'ESCCOR=',1pE16.6,' WEIGHT=',1pE16.6,' (backbone-rotamer corr)'/
+ & 'EDIHC= ',1pE16.6,' (virtual-bond dihedral angle restraints)'/
+ & 'ETHETC=',1pE16.6,' (virtual-bond angle restraints)'/
+ & 'ESS= ',1pE16.6,' (disulfide-bridge intrinsic energy)'/
+ & 'UCONST=',1pE16.6,' WEIGHT=',1pE16.6' (umbrella restraints)'/
+ & 'ELT= ',1pE16.6,' WEIGHT=',1pE16.6,' (Lipid transfer)'/
+ & 'EAFM= ',1pE16.6,' (atomic-force microscopy)'/
+ & 'ETUBE= ',1pE16.6,' WEIGHT=',1pE16.6,' (tube confinment)'/
+ & 'E_SAXS=',1pE16.6,' WEIGHT=',1pE16.6,' (SAXS restraints)'/
+ & 'H_CONS=',1pE16.6,' (Homology model constraints energy)'/
+ & 'EDFAD= ',1pE16.6,' WEIGHT=',1pE16.6,' (DFA distance energy)'/
+ & 'EDFAT= ',1pE16.6,' WEIGHT=',1pE16.6,' (DFA torsion energy)'/
+ & 'EDFAN= ',1pE16.6,' WEIGHT=',1pE16.6,' (DFA NCa energy)'/
+ & 'EDFAB= ',1pE16.6,' WEIGHT=',1pE16.6,' (DFA Beta energy)'/
+ & 'ETOT= ',1pE16.6,' (total)')
+#endif
+ return
+ end
+C-----------------------------------------------------------------------
+ subroutine elj(evdw,evdw_t)
+C
+C This subroutine calculates the interaction energy of nonbonded side chains
+C assuming the LJ potential of interaction.
+C
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include "DIMENSIONS.COMPAR"
+ parameter (accur=1.0d-10)
+ include 'COMMON.GEO'
+ include 'COMMON.VAR'
+ include 'COMMON.LOCAL'
+ include 'COMMON.CHAIN'
+ include 'COMMON.DERIV'
+ include 'COMMON.INTERACT'
+ include 'COMMON.TORSION'
+ include 'COMMON.SBRIDGE'
+ include 'COMMON.NAMES'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.CONTACTS'
+ dimension gg(3)
+ integer icant
+ external icant
+cd print *,'Entering ELJ nnt=',nnt,' nct=',nct,' expon=',expon
+c ROZNICA z cluster
+c do i=1,210
+c do j=1,2
+c eneps_temp(j,i)=0.0d0
+c enddo
+c enddo
+cROZNICA
+
+ evdw=0.0D0
+ evdw_t=0.0d0
+ do i=iatsc_s,iatsc_e
+ itypi=iabs(itype(i))
+ if (itypi.eq.ntyp1) cycle
+ itypi1=iabs(itype(i+1))
+ xi=c(1,nres+i)
+ yi=c(2,nres+i)
+ zi=c(3,nres+i)
+C Change 12/1/95
+ num_conti=0
+C
+C Calculate SC interaction energy.
+C
+ do iint=1,nint_gr(i)
+cd write (iout,*) 'i=',i,' iint=',iint,' istart=',istart(i,iint),
+cd & 'iend=',iend(i,iint)
+ do j=istart(i,iint),iend(i,iint)
+ itypj=iabs(itype(j))
+ if (itypj.eq.ntyp1) cycle
+ xj=c(1,nres+j)-xi
+ yj=c(2,nres+j)-yi
+ zj=c(3,nres+j)-zi
+C Change 12/1/95 to calculate four-body interactions
+ rij=xj*xj+yj*yj+zj*zj
+ rrij=1.0D0/rij
+c write (iout,*)'i=',i,' j=',j,' itypi=',itypi,' itypj=',itypj
+ eps0ij=eps(itypi,itypj)
+ fac=rrij**expon2
+ e1=fac*fac*aa
+ e2=fac*bb
+ evdwij=e1+e2
+ ij=icant(itypi,itypj)
+c ROZNICA z cluster
+c eneps_temp(1,ij)=eneps_temp(1,ij)+e1/dabs(eps0ij)
+c eneps_temp(2,ij)=eneps_temp(2,ij)+e2/eps0ij
+c
+
+cd sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
+cd epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
+cd write (iout,'(2(a3,i3,2x),6(1pd12.4)/2(3(1pd12.4),5x)/)')
+cd & restyp(itypi),i,restyp(itypj),j,aa(itypi,itypj),
+cd & bb(itypi,itypj),1.0D0/dsqrt(rrij),evdwij,epsi,sigm,
+cd & (c(k,i),k=1,3),(c(k,j),k=1,3)
+ if (bb.gt.0.0d0) then
+ evdw=evdw+evdwij
+ else
+ evdw_t=evdw_t+evdwij
+ endif
+ if (calc_grad) then
+C
+C Calculate the components of the gradient in DC and X
+C
+ fac=-rrij*(e1+evdwij)
+ gg(1)=xj*fac
+ gg(2)=yj*fac
+ gg(3)=zj*fac
+ do k=1,3
+ gvdwx(k,i)=gvdwx(k,i)-gg(k)
+ gvdwx(k,j)=gvdwx(k,j)+gg(k)
+ enddo
+ do k=i,j-1
+ do l=1,3
+ gvdwc(l,k)=gvdwc(l,k)+gg(l)
+ enddo
+ enddo
+ endif
+C
+C 12/1/95, revised on 5/20/97
+C
+C Calculate the contact function. The ith column of the array JCONT will
+C contain the numbers of atoms that make contacts with the atom I (of numbers
+C greater than I). The arrays FACONT and GACONT will contain the values of
+C the contact function and its derivative.
+C
+C Uncomment next line, if the correlation interactions include EVDW explicitly.
+c if (j.gt.i+1 .and. evdwij.le.0.0D0) then
+C Uncomment next line, if the correlation interactions are contact function only
+ if (j.gt.i+1.and. eps0ij.gt.0.0D0) then
+ rij=dsqrt(rij)
+ sigij=sigma(itypi,itypj)
+ r0ij=rs0(itypi,itypj)
+C
+C Check whether the SC's are not too far to make a contact.
+C
+ rcut=1.5d0*r0ij
+ call gcont(rij,rcut,1.0d0,0.2d0*rcut,fcont,fprimcont)
+C Add a new contact, if the SC's are close enough, but not too close (r<sigma).
+C
+ if (fcont.gt.0.0D0) then
+C If the SC-SC distance if close to sigma, apply spline.
+cAdam call gcont(-rij,-1.03d0*sigij,2.0d0*sigij,1.0d0,
+cAdam & fcont1,fprimcont1)
+cAdam fcont1=1.0d0-fcont1
+cAdam if (fcont1.gt.0.0d0) then
+cAdam fprimcont=fprimcont*fcont1+fcont*fprimcont1
+cAdam fcont=fcont*fcont1
+cAdam endif
+C Uncomment following 4 lines to have the geometric average of the epsilon0's
+cga eps0ij=1.0d0/dsqrt(eps0ij)
+cga do k=1,3
+cga gg(k)=gg(k)*eps0ij
+cga enddo
+cga eps0ij=-evdwij*eps0ij
+C Uncomment for AL's type of SC correlation interactions.
+cadam eps0ij=-evdwij
+ num_conti=num_conti+1
+ jcont(num_conti,i)=j
+ facont(num_conti,i)=fcont*eps0ij
+ fprimcont=eps0ij*fprimcont/rij
+ fcont=expon*fcont
+cAdam gacont(1,num_conti,i)=-fprimcont*xj+fcont*gg(1)
+cAdam gacont(2,num_conti,i)=-fprimcont*yj+fcont*gg(2)
+cAdam gacont(3,num_conti,i)=-fprimcont*zj+fcont*gg(3)
+C Uncomment following 3 lines for Skolnick's type of SC correlation.
+ gacont(1,num_conti,i)=-fprimcont*xj
+ gacont(2,num_conti,i)=-fprimcont*yj
+ gacont(3,num_conti,i)=-fprimcont*zj
+cd write (iout,'(2i5,2f10.5)') i,j,rij,facont(num_conti,i)
+cd write (iout,'(2i3,3f10.5)')
+cd & i,j,(gacont(kk,num_conti,i),kk=1,3)
+ endif
+ endif
+ enddo ! j
+ enddo ! iint
+C Change 12/1/95
+ num_cont(i)=num_conti
+ enddo ! i
+ if (calc_grad) then
+ do i=1,nct
+ do j=1,3
+ gvdwc(j,i)=expon*gvdwc(j,i)
+ gvdwx(j,i)=expon*gvdwx(j,i)
+ enddo
+ enddo
+ endif
+C******************************************************************************
+C
+C N O T E !!!
+C
+C To save time, the factor of EXPON has been extracted from ALL components
+C of GVDWC and GRADX. Remember to multiply them by this factor before further
+C use!
+C
+C******************************************************************************
+ return
+ end
+C-----------------------------------------------------------------------------
+ subroutine eljk(evdw,evdw_t)
+C
+C This subroutine calculates the interaction energy of nonbonded side chains
+C assuming the LJK potential of interaction.
+C
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include "DIMENSIONS.COMPAR"
+ include 'COMMON.GEO'
+ include 'COMMON.VAR'
+ include 'COMMON.LOCAL'
+ include 'COMMON.CHAIN'
+ include 'COMMON.DERIV'
+ include 'COMMON.INTERACT'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.NAMES'
+ dimension gg(3)
+ logical scheck
+ integer icant
+ external icant
+c print *,'Entering ELJK nnt=',nnt,' nct=',nct,' expon=',expon
+c do i=1,210
+c do j=1,2
+c eneps_temp(j,i)=0.0d0
+c enddo
+c enddo
+ evdw=0.0D0
+ evdw_t=0.0d0
+ do i=iatsc_s,iatsc_e
+ itypi=iabs(itype(i))
+ if (itypi.eq.ntyp1) cycle
+ itypi1=iabs(itype(i+1))
+ xi=c(1,nres+i)
+ yi=c(2,nres+i)
+ zi=c(3,nres+i)
+C
+C Calculate SC interaction energy.
+C
+ do iint=1,nint_gr(i)
+ do j=istart(i,iint),iend(i,iint)
+ itypj=iabs(itype(j))
+ if (itypj.eq.ntyp1) cycle
+ xj=c(1,nres+j)-xi
+ yj=c(2,nres+j)-yi
+ zj=c(3,nres+j)-zi
+ rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
+ fac_augm=rrij**expon
+ e_augm=augm(itypi,itypj)*fac_augm
+ r_inv_ij=dsqrt(rrij)
+ rij=1.0D0/r_inv_ij
+ r_shift_inv=1.0D0/(rij+r0(itypi,itypj)-sigma(itypi,itypj))
+ fac=r_shift_inv**expon
+ e1=fac*fac*aa
+ e2=fac*bb
+ evdwij=e_augm+e1+e2
+ ij=icant(itypi,itypj)
+c eneps_temp(1,ij)=eneps_temp(1,ij)+(e1+a_augm)
+c & /dabs(eps(itypi,itypj))
+c eneps_temp(2,ij)=eneps_temp(2,ij)+e2/eps(itypi,itypj)
+cd sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
+cd epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
+cd write (iout,'(2(a3,i3,2x),8(1pd12.4)/2(3(1pd12.4),5x)/)')
+cd & restyp(itypi),i,restyp(itypj),j,aa(itypi,itypj),
+cd & bb(itypi,itypj),augm(itypi,itypj),epsi,sigm,
+cd & sigma(itypi,itypj),1.0D0/dsqrt(rrij),evdwij,
+cd & (c(k,i),k=1,3),(c(k,j),k=1,3)
+ if (bb.gt.0.0d0) then
+ evdw=evdw+evdwij
+ else
+ evdw_t=evdw_t+evdwij
+ endif
+ if (calc_grad) then
+C
+C Calculate the components of the gradient in DC and X
+C
+ fac=-2.0D0*rrij*e_augm-r_inv_ij*r_shift_inv*(e1+e1+e2)
+ gg(1)=xj*fac
+ gg(2)=yj*fac
+ gg(3)=zj*fac
+ do k=1,3
+ gvdwx(k,i)=gvdwx(k,i)-gg(k)
+ gvdwx(k,j)=gvdwx(k,j)+gg(k)
+ enddo
+ do k=i,j-1
+ do l=1,3
+ gvdwc(l,k)=gvdwc(l,k)+gg(l)
+ enddo
+ enddo
+ endif
+ enddo ! j
+ enddo ! iint
+ enddo ! i
+ if (calc_grad) then
+ do i=1,nct
+ do j=1,3
+ gvdwc(j,i)=expon*gvdwc(j,i)
+ gvdwx(j,i)=expon*gvdwx(j,i)
+ enddo
+ enddo
+ endif
+ return
+ end
+C-----------------------------------------------------------------------------
+ subroutine ebp(evdw,evdw_t)
+C
+C This subroutine calculates the interaction energy of nonbonded side chains
+C assuming the Berne-Pechukas potential of interaction.
+C
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include "DIMENSIONS.COMPAR"
+ include 'COMMON.GEO'
+ include 'COMMON.VAR'
+ include 'COMMON.LOCAL'
+ include 'COMMON.CHAIN'
+ include 'COMMON.DERIV'
+ include 'COMMON.NAMES'
+ include 'COMMON.INTERACT'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.CALC'
+ common /srutu/ icall
+c double precision rrsave(maxdim)
+ logical lprn
+ integer icant
+ external icant
+c do i=1,210
+c do j=1,2
+c eneps_temp(j,i)=0.0d0
+c enddo
+c enddo
+ evdw=0.0D0
+ evdw_t=0.0d0
+c print *,'Entering EBP nnt=',nnt,' nct=',nct,' expon=',expon
+c if (icall.eq.0) then
+c lprn=.true.
+c else
+ lprn=.false.
+c endif
+ ind=0
+ do i=iatsc_s,iatsc_e
+ itypi=iabs(itype(i))
+ if (itypi.eq.ntyp1) cycle
+ itypi1=iabs(itype(i+1))
+ xi=c(1,nres+i)
+ yi=c(2,nres+i)
+ zi=c(3,nres+i)
+ dxi=dc_norm(1,nres+i)
+ dyi=dc_norm(2,nres+i)
+ dzi=dc_norm(3,nres+i)
+ dsci_inv=vbld_inv(i+nres)
+C
+C Calculate SC interaction energy.
+C
+ do iint=1,nint_gr(i)
+ do j=istart(i,iint),iend(i,iint)
+ ind=ind+1
+ itypj=iabs(itype(j))
+ if (itypj.eq.ntyp1) cycle
+ dscj_inv=vbld_inv(j+nres)
+ chi1=chi(itypi,itypj)
+ chi2=chi(itypj,itypi)
+ chi12=chi1*chi2
+ chip1=chip(itypi)
+ chip2=chip(itypj)
+ chip12=chip1*chip2
+ alf1=alp(itypi)
+ alf2=alp(itypj)
+ alf12=0.5D0*(alf1+alf2)
+C For diagnostics only!!!
+c chi1=0.0D0
+c chi2=0.0D0
+c chi12=0.0D0
+c chip1=0.0D0
+c chip2=0.0D0
+c chip12=0.0D0
+c alf1=0.0D0
+c alf2=0.0D0
+c alf12=0.0D0
+ xj=c(1,nres+j)-xi
+ yj=c(2,nres+j)-yi
+ zj=c(3,nres+j)-zi
+ dxj=dc_norm(1,nres+j)
+ dyj=dc_norm(2,nres+j)
+ dzj=dc_norm(3,nres+j)
+ rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
+cd if (icall.eq.0) then
+cd rrsave(ind)=rrij
+cd else
+cd rrij=rrsave(ind)
+cd endif
+ rij=dsqrt(rrij)
+C Calculate the angle-dependent terms of energy & contributions to derivatives.
+ call sc_angular
+C Calculate whole angle-dependent part of epsilon and contributions
+C to its derivatives
+ fac=(rrij*sigsq)**expon2
+ e1=fac*fac*aa
+ e2=fac*bb
+ evdwij=eps1*eps2rt*eps3rt*(e1+e2)
+ eps2der=evdwij*eps3rt
+ eps3der=evdwij*eps2rt
+ evdwij=evdwij*eps2rt*eps3rt
+ ij=icant(itypi,itypj)
+ aux=eps1*eps2rt**2*eps3rt**2
+c eneps_temp(1,ij)=eneps_temp(1,ij)+e1*aux
+c & /dabs(eps(itypi,itypj))
+c eneps_temp(2,ij)=eneps_temp(2,ij)+e2*aux/eps(itypi,itypj)
+ if (bb.gt.0.0d0) then
+ evdw=evdw+evdwij
+ else
+ evdw_t=evdw_t+evdwij
+ endif
+ if (calc_grad) then
+ if (lprn) then
+ sigm=dabs(aa/bb)**(1.0D0/6.0D0)
+ epsi=bb**2/aa
+ write (iout,'(2(a3,i3,2x),15(0pf7.3))')
+ & restyp(itypi),i,restyp(itypj),j,
+ & epsi,sigm,chi1,chi2,chip1,chip2,
+ & eps1,eps2rt**2,eps3rt**2,1.0D0/dsqrt(sigsq),
+ & om1,om2,om12,1.0D0/dsqrt(rrij),
+ & evdwij
+ endif
+C Calculate gradient components.
+ e1=e1*eps1*eps2rt**2*eps3rt**2
+ fac=-expon*(e1+evdwij)
+ sigder=fac/sigsq
+ fac=rrij*fac
+C Calculate radial part of the gradient
+ gg(1)=xj*fac
+ gg(2)=yj*fac
+ gg(3)=zj*fac
+C Calculate the angular part of the gradient and sum add the contributions
+C to the appropriate components of the Cartesian gradient.
+ call sc_grad
+ endif
+ enddo ! j
+ enddo ! iint
+ enddo ! i
+c stop
+ return
+ end
+C-----------------------------------------------------------------------------
+ subroutine egb(evdw,evdw_t)
+C
+C This subroutine calculates the interaction energy of nonbonded side chains
+C assuming the Gay-Berne potential of interaction.
+C
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include "DIMENSIONS.COMPAR"
+ include 'COMMON.GEO'
+ include 'COMMON.VAR'
+ include 'COMMON.LOCAL'
+ include 'COMMON.CHAIN'
+ include 'COMMON.DERIV'
+ include 'COMMON.NAMES'
+ include 'COMMON.INTERACT'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.CALC'
+ include 'COMMON.SBRIDGE'
+ logical lprn
+ common /srutu/icall
+ integer icant,xshift,yshift,zshift
+ external icant
+c do i=1,210
+c do j=1,2
+c eneps_temp(j,i)=0.0d0
+c enddo
+c enddo
+c print *,'Entering EGB nnt=',nnt,' nct=',nct,' expon=',expon
+ evdw=0.0D0
+ evdw_t=0.0d0
+ lprn=.false.
+c if (icall.gt.0) lprn=.true.
+ ind=0
+ do i=iatsc_s,iatsc_e
+ itypi=iabs(itype(i))
+ if (itypi.eq.ntyp1) cycle
+ itypi1=iabs(itype(i+1))
+ xi=c(1,nres+i)
+ yi=c(2,nres+i)
+ zi=c(3,nres+i)
+C returning the ith atom to box
+ xi=mod(xi,boxxsize)
+ if (xi.lt.0) xi=xi+boxxsize
+ yi=mod(yi,boxysize)
+ if (yi.lt.0) yi=yi+boxysize
+ zi=mod(zi,boxzsize)
+ if (zi.lt.0) zi=zi+boxzsize
+ if ((zi.gt.bordlipbot)
+ &.and.(zi.lt.bordliptop)) then
+C the energy transfer exist
+ if (zi.lt.buflipbot) then
+C what fraction I am in
+ fracinbuf=1.0d0-
+ & ((zi-bordlipbot)/lipbufthick)
+C lipbufthick is thickenes of lipid buffore
+ sslipi=sscalelip(fracinbuf)
+ ssgradlipi=-sscagradlip(fracinbuf)/lipbufthick
+ elseif (zi.gt.bufliptop) then
+ fracinbuf=1.0d0-((bordliptop-zi)/lipbufthick)
+ sslipi=sscalelip(fracinbuf)
+ ssgradlipi=sscagradlip(fracinbuf)/lipbufthick
+ else
+ sslipi=1.0d0
+ ssgradlipi=0.0
+ endif
+ else
+ sslipi=0.0d0
+ ssgradlipi=0.0
+ endif
+
+ dxi=dc_norm(1,nres+i)
+ dyi=dc_norm(2,nres+i)
+ dzi=dc_norm(3,nres+i)
+ dsci_inv=vbld_inv(i+nres)
+C
+C Calculate SC interaction energy.
+C
+ do iint=1,nint_gr(i)
+ do j=istart(i,iint),iend(i,iint)
+ IF (dyn_ss_mask(i).and.dyn_ss_mask(j)) THEN
+ call dyn_ssbond_ene(i,j,evdwij)
+ evdw=evdw+evdwij
+C write (iout,'(a6,2i5,0pf7.3,a3,2f10.3)')
+C & 'evdw',i,j,evdwij,' ss',evdw,evdw_t
+C triple bond artifac removal
+ do k=j+1,iend(i,iint)
+C search over all next residues
+ if (dyn_ss_mask(k)) then
+C check if they are cysteins
+C write(iout,*) 'k=',k
+ call triple_ssbond_ene(i,j,k,evdwij)
+C call the energy function that removes the artifical triple disulfide
+C bond the soubroutine is located in ssMD.F
+ evdw=evdw+evdwij
+C write (iout,'(a6,2i5,0pf7.3,a3,2f10.3)')
+C & 'evdw',i,j,evdwij,'tss',evdw,evdw_t
+ endif!dyn_ss_mask(k)
+ enddo! k
+ ELSE
+ ind=ind+1
+ itypj=iabs(itype(j))
+ if (itypj.eq.ntyp1) cycle
+ dscj_inv=vbld_inv(j+nres)
+ sig0ij=sigma(itypi,itypj)
+ chi1=chi(itypi,itypj)
+ chi2=chi(itypj,itypi)
+ chi12=chi1*chi2
+ chip1=chip(itypi)
+ chip2=chip(itypj)
+ chip12=chip1*chip2
+ alf1=alp(itypi)
+ alf2=alp(itypj)
+ alf12=0.5D0*(alf1+alf2)
+C For diagnostics only!!!
+c chi1=0.0D0
+c chi2=0.0D0
+c chi12=0.0D0
+c chip1=0.0D0
+c chip2=0.0D0
+c chip12=0.0D0
+c alf1=0.0D0
+c alf2=0.0D0
+c alf12=0.0D0
+ xj=c(1,nres+j)
+ yj=c(2,nres+j)
+ zj=c(3,nres+j)
+C returning jth atom to box
+ xj=mod(xj,boxxsize)
+ if (xj.lt.0) xj=xj+boxxsize
+ yj=mod(yj,boxysize)
+ if (yj.lt.0) yj=yj+boxysize
+ zj=mod(zj,boxzsize)
+ if (zj.lt.0) zj=zj+boxzsize
+ if ((zj.gt.bordlipbot)
+ &.and.(zj.lt.bordliptop)) then
+C the energy transfer exist
+ if (zj.lt.buflipbot) then
+C what fraction I am in
+ fracinbuf=1.0d0-
+ & ((zj-bordlipbot)/lipbufthick)
+C lipbufthick is thickenes of lipid buffore
+ sslipj=sscalelip(fracinbuf)
+ ssgradlipj=-sscagradlip(fracinbuf)/lipbufthick
+ elseif (zj.gt.bufliptop) then
+ fracinbuf=1.0d0-((bordliptop-zj)/lipbufthick)
+ sslipj=sscalelip(fracinbuf)
+ ssgradlipj=sscagradlip(fracinbuf)/lipbufthick
+ else
+ sslipj=1.0d0
+ ssgradlipj=0.0
+ endif
+ else
+ sslipj=0.0d0
+ ssgradlipj=0.0
+ endif
+ aa=aa_lip(itypi,itypj)*(sslipi+sslipj)/2.0d0
+ & +aa_aq(itypi,itypj)*(2.0d0-sslipi-sslipj)/2.0d0
+ bb=bb_lip(itypi,itypj)*(sslipi+sslipj)/2.0d0
+ & +bb_aq(itypi,itypj)*(2.0d0-sslipi-sslipj)/2.0d0
+C if (aa.ne.aa_aq(itypi,itypj)) then
+
+C write(iout,*) "tu,", i,j,aa_aq(itypi,itypj)-aa,
+C & bb_aq(itypi,itypj)-bb,
+C & sslipi,sslipj
+C endif
+
+C write(iout,*),aa,aa_lip(itypi,itypj),aa_aq(itypi,itypj)
+C checking the distance
+ dist_init=(xj-xi)**2+(yj-yi)**2+(zj-zi)**2
+ xj_safe=xj
+ yj_safe=yj
+ zj_safe=zj
+ subchap=0
+C finding the closest
+ do xshift=-1,1
+ do yshift=-1,1
+ do zshift=-1,1
+ xj=xj_safe+xshift*boxxsize
+ yj=yj_safe+yshift*boxysize
+ zj=zj_safe+zshift*boxzsize
+ dist_temp=(xj-xi)**2+(yj-yi)**2+(zj-zi)**2
+ if(dist_temp.lt.dist_init) then
+ dist_init=dist_temp
+ xj_temp=xj
+ yj_temp=yj
+ zj_temp=zj
+ subchap=1
+ endif
+ enddo
+ enddo
+ enddo
+ if (subchap.eq.1) then
+ xj=xj_temp-xi
+ yj=yj_temp-yi
+ zj=zj_temp-zi
+ else
+ xj=xj_safe-xi
+ yj=yj_safe-yi
+ zj=zj_safe-zi
+ endif
+
+ dxj=dc_norm(1,nres+j)
+ dyj=dc_norm(2,nres+j)
+ dzj=dc_norm(3,nres+j)
+c write (iout,*) i,j,xj,yj,zj
+ rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
+ rij=dsqrt(rrij)
+ sss=sscale((1.0d0/rij)/sigma(itypi,itypj))
+ sssgrad=sscagrad((1.0d0/rij)/sigma(itypi,itypj))
+ if (sss.le.0.0) cycle
+C Calculate angle-dependent terms of energy and contributions to their
+C derivatives.
+
+ call sc_angular
+ sigsq=1.0D0/sigsq
+ sig=sig0ij*dsqrt(sigsq)
+ rij_shift=1.0D0/rij-sig+sig0ij
+C I hate to put IF's in the loops, but here don't have another choice!!!!
+ if (rij_shift.le.0.0D0) then
+ evdw=1.0D20
+ return
+ endif
+ sigder=-sig*sigsq
+c---------------------------------------------------------------
+ rij_shift=1.0D0/rij_shift
+ fac=rij_shift**expon
+ e1=fac*fac*aa
+ e2=fac*bb
+ evdwij=eps1*eps2rt*eps3rt*(e1+e2)
+ eps2der=evdwij*eps3rt
+ eps3der=evdwij*eps2rt
+ evdwij=evdwij*eps2rt*eps3rt
+ if (bb.gt.0) then
+ evdw=evdw+evdwij*sss
+ else
+ evdw_t=evdw_t+evdwij*sss
+ endif
+ ij=icant(itypi,itypj)
+ aux=eps1*eps2rt**2*eps3rt**2
+c eneps_temp(1,ij)=eneps_temp(1,ij)+aux*e1
+c & /dabs(eps(itypi,itypj))
+c eneps_temp(2,ij)=eneps_temp(2,ij)+aux*e2/eps(itypi,itypj)
+c write (iout,*) "i",i," j",j," itypi",itypi," itypj",itypj,
+c & " ij",ij," eneps",aux*e1/dabs(eps(itypi,itypj)),
+c & aux*e2/eps(itypi,itypj)
+c if (lprn) then
+ sigm=dabs(aa/bb)**(1.0D0/6.0D0)
+ epsi=bb**2/aa
+C#define DEBUG
+#ifdef DEBUG
+ write (iout,'(2(a3,i3,2x),17(0pf7.3))')
+ & restyp(itypi),i,restyp(itypj),j,
+ & epsi,sigm,chi1,chi2,chip1,chip2,
+ & eps1,eps2rt**2,eps3rt**2,sig,sig0ij,
+ & om1,om2,om12,1.0D0/rij,1.0D0/rij_shift,
+ & evdwij
+ write (iout,*) "partial sum", evdw, evdw_t
+#endif
+C#undef DEBUG
+c endif
+ if (calc_grad) then
+C Calculate gradient components.
+ e1=e1*eps1*eps2rt**2*eps3rt**2
+ fac=-expon*(e1+evdwij)*rij_shift
+ sigder=fac*sigder
+ fac=rij*fac
+ fac=fac+evdwij/sss*sssgrad/sigma(itypi,itypj)*rij
+C Calculate the radial part of the gradient
+ gg(1)=xj*fac
+ gg(2)=yj*fac
+ gg(3)=zj*fac
+C Calculate angular part of the gradient.
+ call sc_grad
+ endif
+C write(iout,*) "partial sum", evdw, evdw_t
+ ENDIF ! dyn_ss
+ enddo ! j
+ enddo ! iint
+ enddo ! i
+ return
+ end
+C-----------------------------------------------------------------------------
+ subroutine egbv(evdw,evdw_t)
+C
+C This subroutine calculates the interaction energy of nonbonded side chains
+C assuming the Gay-Berne-Vorobjev potential of interaction.
+C
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include "DIMENSIONS.COMPAR"
+ include 'COMMON.GEO'
+ include 'COMMON.VAR'
+ include 'COMMON.LOCAL'
+ include 'COMMON.CHAIN'
+ include 'COMMON.DERIV'
+ include 'COMMON.NAMES'
+ include 'COMMON.INTERACT'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.CALC'
+ common /srutu/ icall
+ logical lprn
+ integer icant
+ external icant
+c do i=1,210
+c do j=1,2
+c eneps_temp(j,i)=0.0d0
+c enddo
+c enddo
+ evdw=0.0D0
+ evdw_t=0.0d0
+c print *,'Entering EGB nnt=',nnt,' nct=',nct,' expon=',expon
+ evdw=0.0D0
+ lprn=.false.
+c if (icall.gt.0) lprn=.true.
+ ind=0
+ do i=iatsc_s,iatsc_e
+ itypi=iabs(itype(i))
+ if (itypi.eq.ntyp1) cycle
+ itypi1=iabs(itype(i+1))
+ xi=c(1,nres+i)
+ yi=c(2,nres+i)
+ zi=c(3,nres+i)
+ dxi=dc_norm(1,nres+i)
+ dyi=dc_norm(2,nres+i)
+ dzi=dc_norm(3,nres+i)
+ dsci_inv=vbld_inv(i+nres)
+C
+C Calculate SC interaction energy.
+C
+ do iint=1,nint_gr(i)
+ do j=istart(i,iint),iend(i,iint)
+ ind=ind+1
+ itypj=iabs(itype(j))
+ if (itypj.eq.ntyp1) cycle
+ dscj_inv=vbld_inv(j+nres)
+ sig0ij=sigma(itypi,itypj)
+ r0ij=r0(itypi,itypj)
+ chi1=chi(itypi,itypj)
+ chi2=chi(itypj,itypi)
+ chi12=chi1*chi2
+ chip1=chip(itypi)
+ chip2=chip(itypj)
+ chip12=chip1*chip2
+ alf1=alp(itypi)
+ alf2=alp(itypj)
+ alf12=0.5D0*(alf1+alf2)
+C For diagnostics only!!!
+c chi1=0.0D0
+c chi2=0.0D0
+c chi12=0.0D0
+c chip1=0.0D0
+c chip2=0.0D0
+c chip12=0.0D0
+c alf1=0.0D0
+c alf2=0.0D0
+c alf12=0.0D0
+ xj=c(1,nres+j)-xi
+ yj=c(2,nres+j)-yi
+ zj=c(3,nres+j)-zi
+ dxj=dc_norm(1,nres+j)
+ dyj=dc_norm(2,nres+j)
+ dzj=dc_norm(3,nres+j)
+ rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
+ rij=dsqrt(rrij)
+C Calculate angle-dependent terms of energy and contributions to their
+C derivatives.
+ call sc_angular
+ sigsq=1.0D0/sigsq
+ sig=sig0ij*dsqrt(sigsq)
+ rij_shift=1.0D0/rij-sig+r0ij
+C I hate to put IF's in the loops, but here don't have another choice!!!!
+ if (rij_shift.le.0.0D0) then
+ evdw=1.0D20
+ return
+ endif
+ sigder=-sig*sigsq
+c---------------------------------------------------------------
+ rij_shift=1.0D0/rij_shift
+ fac=rij_shift**expon
+ e1=fac*fac*aa
+ e2=fac*bb
+ evdwij=eps1*eps2rt*eps3rt*(e1+e2)
+ eps2der=evdwij*eps3rt
+ eps3der=evdwij*eps2rt
+ fac_augm=rrij**expon
+ e_augm=augm(itypi,itypj)*fac_augm
+ evdwij=evdwij*eps2rt*eps3rt
+ if (bb.gt.0.0d0) then
+ evdw=evdw+evdwij+e_augm
+ else
+ evdw_t=evdw_t+evdwij+e_augm
+ endif
+ ij=icant(itypi,itypj)
+ aux=eps1*eps2rt**2*eps3rt**2
+c eneps_temp(1,ij)=eneps_temp(1,ij)+aux*(e1+e_augm)
+c & /dabs(eps(itypi,itypj))
+c eneps_temp(2,ij)=eneps_temp(2,ij)+aux*e2/eps(itypi,itypj)
+c eneps_temp(ij)=eneps_temp(ij)
+c & +(evdwij+e_augm)/eps(itypi,itypj)
+c if (lprn) then
+c sigm=dabs(aa(itypi,itypj)/bb(itypi,itypj))**(1.0D0/6.0D0)
+c epsi=bb(itypi,itypj)**2/aa(itypi,itypj)
+c write (iout,'(2(a3,i3,2x),17(0pf7.3))')
+c & restyp(itypi),i,restyp(itypj),j,
+c & epsi,sigm,sig,(augm(itypi,itypj)/epsi)**(1.0D0/12.0D0),
+c & chi1,chi2,chip1,chip2,
+c & eps1,eps2rt**2,eps3rt**2,
+c & om1,om2,om12,1.0D0/rij,1.0D0/rij_shift,
+c & evdwij+e_augm
+c endif
+ if (calc_grad) then
+C Calculate gradient components.
+ e1=e1*eps1*eps2rt**2*eps3rt**2
+ fac=-expon*(e1+evdwij)*rij_shift
+ sigder=fac*sigder
+ fac=rij*fac-2*expon*rrij*e_augm
+C Calculate the radial part of the gradient
+ gg(1)=xj*fac
+ gg(2)=yj*fac
+ gg(3)=zj*fac
+C Calculate angular part of the gradient.
+ call sc_grad
+ endif
+ enddo ! j
+ enddo ! iint
+ enddo ! i
+ return
+ end
+C-----------------------------------------------------------------------------
+ subroutine sc_angular
+C Calculate eps1,eps2,eps3,sigma, and parts of their derivatives in om1,om2,
+C om12. Called by ebp, egb, and egbv.
+ implicit none
+ include 'COMMON.CALC'
+ erij(1)=xj*rij
+ erij(2)=yj*rij
+ erij(3)=zj*rij
+ om1=dxi*erij(1)+dyi*erij(2)+dzi*erij(3)
+ om2=dxj*erij(1)+dyj*erij(2)+dzj*erij(3)
+ om12=dxi*dxj+dyi*dyj+dzi*dzj
+ chiom12=chi12*om12
+C Calculate eps1(om12) and its derivative in om12
+ faceps1=1.0D0-om12*chiom12
+ faceps1_inv=1.0D0/faceps1
+ eps1=dsqrt(faceps1_inv)
+C Following variable is eps1*deps1/dom12
+ eps1_om12=faceps1_inv*chiom12
+C Calculate sigma(om1,om2,om12) and the derivatives of sigma**2 in om1,om2,
+C and om12.
+ om1om2=om1*om2
+ chiom1=chi1*om1
+ chiom2=chi2*om2
+ facsig=om1*chiom1+om2*chiom2-2.0D0*om1om2*chiom12
+ sigsq=1.0D0-facsig*faceps1_inv
+ sigsq_om1=(chiom1-chiom12*om2)*faceps1_inv
+ sigsq_om2=(chiom2-chiom12*om1)*faceps1_inv
+ sigsq_om12=-chi12*(om1om2*faceps1-om12*facsig)*faceps1_inv**2
+C Calculate eps2 and its derivatives in om1, om2, and om12.
+ chipom1=chip1*om1
+ chipom2=chip2*om2
+ chipom12=chip12*om12
+ facp=1.0D0-om12*chipom12
+ facp_inv=1.0D0/facp
+ facp1=om1*chipom1+om2*chipom2-2.0D0*om1om2*chipom12
+C Following variable is the square root of eps2
+ eps2rt=1.0D0-facp1*facp_inv
+C Following three variables are the derivatives of the square root of eps
+C in om1, om2, and om12.
+ eps2rt_om1=-4.0D0*(chipom1-chipom12*om2)*facp_inv
+ eps2rt_om2=-4.0D0*(chipom2-chipom12*om1)*facp_inv
+ eps2rt_om12=4.0D0*chip12*(om1om2*facp-om12*facp1)*facp_inv**2
+C Evaluate the "asymmetric" factor in the VDW constant, eps3
+ eps3rt=1.0D0-alf1*om1+alf2*om2-alf12*om12
+C Calculate whole angle-dependent part of epsilon and contributions
+C to its derivatives
+ return
+ end
+C----------------------------------------------------------------------------
+ subroutine sc_grad
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.CHAIN'
+ include 'COMMON.DERIV'
+ include 'COMMON.CALC'
+ double precision dcosom1(3),dcosom2(3)
+ eom1=eps2der*eps2rt_om1-2.0D0*alf1*eps3der+sigder*sigsq_om1
+ eom2=eps2der*eps2rt_om2+2.0D0*alf2*eps3der+sigder*sigsq_om2
+ eom12=evdwij*eps1_om12+eps2der*eps2rt_om12
+ & -2.0D0*alf12*eps3der+sigder*sigsq_om12
+ do k=1,3
+ dcosom1(k)=rij*(dc_norm(k,nres+i)-om1*erij(k))
+ dcosom2(k)=rij*(dc_norm(k,nres+j)-om2*erij(k))
+ enddo
+ do k=1,3
+ gg(k)=gg(k)+eom1*dcosom1(k)+eom2*dcosom2(k)
+ enddo
+ do k=1,3
+ gvdwx(k,i)=gvdwx(k,i)-gg(k)
+ & +(eom12*(dc_norm(k,nres+j)-om12*dc_norm(k,nres+i))
+ & +eom1*(erij(k)-om1*dc_norm(k,nres+i)))*dsci_inv
+ gvdwx(k,j)=gvdwx(k,j)+gg(k)
+ & +(eom12*(dc_norm(k,nres+i)-om12*dc_norm(k,nres+j))
+ & +eom2*(erij(k)-om2*dc_norm(k,nres+j)))*dscj_inv
+ enddo
+C
+C Calculate the components of the gradient in DC and X
+C
+ do k=i,j-1
+ do l=1,3
+ gvdwc(l,k)=gvdwc(l,k)+gg(l)
+ enddo
+ enddo
+ return
+ end
+c------------------------------------------------------------------------------
+ subroutine vec_and_deriv
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.GEO'
+ include 'COMMON.VAR'
+ include 'COMMON.LOCAL'
+ include 'COMMON.CHAIN'
+ include 'COMMON.VECTORS'
+ include 'COMMON.DERIV'
+ include 'COMMON.INTERACT'
+ dimension uyder(3,3,2),uzder(3,3,2),vbld_inv_temp(2)
+C Compute the local reference systems. For reference system (i), the
+C X-axis points from CA(i) to CA(i+1), the Y axis is in the
+C CA(i)-CA(i+1)-CA(i+2) plane, and the Z axis is perpendicular to this plane.
+ do i=1,nres-1
+c if (i.eq.nres-1 .or. itel(i+1).eq.0) then
+ if (i.eq.nres-1) then
+C Case of the last full residue
+C Compute the Z-axis
+ call vecpr(dc_norm(1,i),dc_norm(1,i-1),uz(1,i))
+ costh=dcos(pi-theta(nres))
+ fac=1.0d0/dsqrt(1.0d0-costh*costh)
+c write (iout,*) "i",i," dc_norm",dc_norm(:,i),dc_norm(:,i-1),
+c & " uz",uz(:,i)
+ do k=1,3
+ uz(k,i)=fac*uz(k,i)
+ enddo
+ if (calc_grad) then
+C Compute the derivatives of uz
+ uzder(1,1,1)= 0.0d0
+ uzder(2,1,1)=-dc_norm(3,i-1)
+ uzder(3,1,1)= dc_norm(2,i-1)
+ uzder(1,2,1)= dc_norm(3,i-1)
+ uzder(2,2,1)= 0.0d0
+ uzder(3,2,1)=-dc_norm(1,i-1)
+ uzder(1,3,1)=-dc_norm(2,i-1)
+ uzder(2,3,1)= dc_norm(1,i-1)
+ uzder(3,3,1)= 0.0d0
+ uzder(1,1,2)= 0.0d0
+ uzder(2,1,2)= dc_norm(3,i)
+ uzder(3,1,2)=-dc_norm(2,i)
+ uzder(1,2,2)=-dc_norm(3,i)
+ uzder(2,2,2)= 0.0d0
+ uzder(3,2,2)= dc_norm(1,i)
+ uzder(1,3,2)= dc_norm(2,i)
+ uzder(2,3,2)=-dc_norm(1,i)
+ uzder(3,3,2)= 0.0d0
+ endif ! calc_grad
+C Compute the Y-axis
+ facy=fac
+ do k=1,3
+ uy(k,i)=fac*(dc_norm(k,i-1)-costh*dc_norm(k,i))
+ enddo
+ if (calc_grad) then
+C Compute the derivatives of uy
+ do j=1,3
+ do k=1,3
+ uyder(k,j,1)=2*dc_norm(k,i-1)*dc_norm(j,i)
+ & -dc_norm(k,i)*dc_norm(j,i-1)
+ uyder(k,j,2)=-dc_norm(j,i)*dc_norm(k,i)
+ enddo
+ uyder(j,j,1)=uyder(j,j,1)-costh
+ uyder(j,j,2)=1.0d0+uyder(j,j,2)
+ enddo
+ do j=1,2
+ do k=1,3
+ do l=1,3
+ uygrad(l,k,j,i)=uyder(l,k,j)
+ uzgrad(l,k,j,i)=uzder(l,k,j)
+ enddo
+ enddo
+ enddo
+ call unormderiv(uy(1,i),uyder(1,1,1),facy,uygrad(1,1,1,i))
+ call unormderiv(uy(1,i),uyder(1,1,2),facy,uygrad(1,1,2,i))
+ call unormderiv(uz(1,i),uzder(1,1,1),fac,uzgrad(1,1,1,i))
+ call unormderiv(uz(1,i),uzder(1,1,2),fac,uzgrad(1,1,2,i))
+ endif
+ else
+C Other residues
+C Compute the Z-axis
+ call vecpr(dc_norm(1,i),dc_norm(1,i+1),uz(1,i))
+ costh=dcos(pi-theta(i+2))
+ fac=1.0d0/dsqrt(1.0d0-costh*costh)
+ do k=1,3
+ uz(k,i)=fac*uz(k,i)
+ enddo
+ if (calc_grad) then
+C Compute the derivatives of uz
+ uzder(1,1,1)= 0.0d0
+ uzder(2,1,1)=-dc_norm(3,i+1)
+ uzder(3,1,1)= dc_norm(2,i+1)
+ uzder(1,2,1)= dc_norm(3,i+1)
+ uzder(2,2,1)= 0.0d0
+ uzder(3,2,1)=-dc_norm(1,i+1)
+ uzder(1,3,1)=-dc_norm(2,i+1)
+ uzder(2,3,1)= dc_norm(1,i+1)
+ uzder(3,3,1)= 0.0d0
+ uzder(1,1,2)= 0.0d0
+ uzder(2,1,2)= dc_norm(3,i)
+ uzder(3,1,2)=-dc_norm(2,i)
+ uzder(1,2,2)=-dc_norm(3,i)
+ uzder(2,2,2)= 0.0d0
+ uzder(3,2,2)= dc_norm(1,i)
+ uzder(1,3,2)= dc_norm(2,i)
+ uzder(2,3,2)=-dc_norm(1,i)
+ uzder(3,3,2)= 0.0d0
+ endif
+C Compute the Y-axis
+ facy=fac
+ do k=1,3
+ uy(k,i)=facy*(dc_norm(k,i+1)-costh*dc_norm(k,i))
+ enddo
+ if (calc_grad) then
+C Compute the derivatives of uy
+ do j=1,3
+ do k=1,3
+ uyder(k,j,1)=2*dc_norm(k,i+1)*dc_norm(j,i)
+ & -dc_norm(k,i)*dc_norm(j,i+1)
+ uyder(k,j,2)=-dc_norm(j,i)*dc_norm(k,i)
+ enddo
+ uyder(j,j,1)=uyder(j,j,1)-costh
+ uyder(j,j,2)=1.0d0+uyder(j,j,2)
+ enddo
+ do j=1,2
+ do k=1,3
+ do l=1,3
+ uygrad(l,k,j,i)=uyder(l,k,j)
+ uzgrad(l,k,j,i)=uzder(l,k,j)
+ enddo
+ enddo
+ enddo
+ call unormderiv(uy(1,i),uyder(1,1,1),facy,uygrad(1,1,1,i))
+ call unormderiv(uy(1,i),uyder(1,1,2),facy,uygrad(1,1,2,i))
+ call unormderiv(uz(1,i),uzder(1,1,1),fac,uzgrad(1,1,1,i))
+ call unormderiv(uz(1,i),uzder(1,1,2),fac,uzgrad(1,1,2,i))
+ endif
+ endif
+ enddo
+ if (calc_grad) then
+ do i=1,nres-1
+ vbld_inv_temp(1)=vbld_inv(i+1)
+ if (i.lt.nres-1) then
+ vbld_inv_temp(2)=vbld_inv(i+2)
+ else
+ vbld_inv_temp(2)=vbld_inv(i)
+ endif
+ do j=1,2
+ do k=1,3
+ do l=1,3
+ uygrad(l,k,j,i)=vbld_inv_temp(j)*uygrad(l,k,j,i)
+ uzgrad(l,k,j,i)=vbld_inv_temp(j)*uzgrad(l,k,j,i)
+ enddo
+ enddo
+ enddo
+ enddo
+ endif
+ return
+ end
+C--------------------------------------------------------------------------
+ subroutine set_matrices
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+#ifdef MPI
+ include "mpif.h"
+ integer IERR
+ integer status(MPI_STATUS_SIZE)
+#endif
+ include 'COMMON.IOUNITS'
+ include 'COMMON.GEO'
+ include 'COMMON.VAR'
+ include 'COMMON.LOCAL'
+ include 'COMMON.CHAIN'
+ include 'COMMON.DERIV'
+ include 'COMMON.INTERACT'
+ include 'COMMON.CONTACTS'
+ include 'COMMON.TORSION'
+ include 'COMMON.VECTORS'
+ include 'COMMON.FFIELD'
+ double precision auxvec(2),auxmat(2,2)
+C
+C Compute the virtual-bond-torsional-angle dependent quantities needed
+C to calculate the el-loc multibody terms of various order.
+C
+c write(iout,*) 'SET_MATRICES nphi=',nphi,nres
+ do i=3,nres+1
+ if (i.gt. nnt+2 .and. i.lt.nct+2) then
+ iti = itype2loc(itype(i-2))
+ else
+ iti=nloctyp
+ endif
+c if (i.gt. iatel_s+1 .and. i.lt.iatel_e+4) then
+ if (i.gt. nnt+1 .and. i.lt.nct+1) then
+ iti1 = itype2loc(itype(i-1))
+ else
+ iti1=nloctyp
+ endif
+#ifdef NEWCORR
+ cost1=dcos(theta(i-1))
+ sint1=dsin(theta(i-1))
+ sint1sq=sint1*sint1
+ sint1cub=sint1sq*sint1
+ sint1cost1=2*sint1*cost1
+#ifdef DEBUG
+ write (iout,*) "bnew1",i,iti
+ write (iout,*) (bnew1(k,1,iti),k=1,3)
+ write (iout,*) (bnew1(k,2,iti),k=1,3)
+ write (iout,*) "bnew2",i,iti
+ write (iout,*) (bnew2(k,1,iti),k=1,3)
+ write (iout,*) (bnew2(k,2,iti),k=1,3)
+#endif
+ do k=1,2
+ b1k=bnew1(1,k,iti)+(bnew1(2,k,iti)+bnew1(3,k,iti)*cost1)*cost1
+ b1(k,i-2)=sint1*b1k
+ gtb1(k,i-2)=cost1*b1k-sint1sq*
+ & (bnew1(2,k,iti)+2*bnew1(3,k,iti)*cost1)
+ b2k=bnew2(1,k,iti)+(bnew2(2,k,iti)+bnew2(3,k,iti)*cost1)*cost1
+ b2(k,i-2)=sint1*b2k
+ if (calc_grad) gtb2(k,i-2)=cost1*b2k-sint1sq*
+ & (bnew2(2,k,iti)+2*bnew2(3,k,iti)*cost1)
+ enddo
+ do k=1,2
+ aux=ccnew(1,k,iti)+(ccnew(2,k,iti)+ccnew(3,k,iti)*cost1)*cost1
+ cc(1,k,i-2)=sint1sq*aux
+ if (calc_grad) gtcc(1,k,i-2)=sint1cost1*aux-sint1cub*
+ & (ccnew(2,k,iti)+2*ccnew(3,k,iti)*cost1)
+ aux=ddnew(1,k,iti)+(ddnew(2,k,iti)+ddnew(3,k,iti)*cost1)*cost1
+ dd(1,k,i-2)=sint1sq*aux
+ if (calc_grad) gtdd(1,k,i-2)=sint1cost1*aux-sint1cub*
+ & (ddnew(2,k,iti)+2*ddnew(3,k,iti)*cost1)
+ enddo
+ cc(2,1,i-2)=cc(1,2,i-2)
+ cc(2,2,i-2)=-cc(1,1,i-2)
+ gtcc(2,1,i-2)=gtcc(1,2,i-2)
+ gtcc(2,2,i-2)=-gtcc(1,1,i-2)
+ dd(2,1,i-2)=dd(1,2,i-2)
+ dd(2,2,i-2)=-dd(1,1,i-2)
+ gtdd(2,1,i-2)=gtdd(1,2,i-2)
+ gtdd(2,2,i-2)=-gtdd(1,1,i-2)
+ do k=1,2
+ do l=1,2
+ aux=eenew(1,l,k,iti)+eenew(2,l,k,iti)*cost1
+ EE(l,k,i-2)=sint1sq*aux
+ if (calc_grad)
+ & gtEE(l,k,i-2)=sint1cost1*aux-sint1cub*eenew(2,l,k,iti)
+ enddo
+ enddo
+ EE(1,1,i-2)=EE(1,1,i-2)+e0new(1,iti)*cost1
+ EE(1,2,i-2)=EE(1,2,i-2)+e0new(2,iti)+e0new(3,iti)*cost1
+ EE(2,1,i-2)=EE(2,1,i-2)+e0new(2,iti)*cost1+e0new(3,iti)
+ EE(2,2,i-2)=EE(2,2,i-2)-e0new(1,iti)
+ if (calc_grad) then
+ gtEE(1,1,i-2)=gtEE(1,1,i-2)-e0new(1,iti)*sint1
+ gtEE(1,2,i-2)=gtEE(1,2,i-2)-e0new(3,iti)*sint1
+ gtEE(2,1,i-2)=gtEE(2,1,i-2)-e0new(2,iti)*sint1
+ endif
+c b1tilde(1,i-2)=b1(1,i-2)
+c b1tilde(2,i-2)=-b1(2,i-2)
+c b2tilde(1,i-2)=b2(1,i-2)
+c b2tilde(2,i-2)=-b2(2,i-2)
+#ifdef DEBUG
+ write (iout,*) 'i=',i-2,gtb1(2,i-2),gtb1(1,i-2)
+ write(iout,*) 'b1=',(b1(k,i-2),k=1,2)
+ write(iout,*) 'b2=',(b2(k,i-2),k=1,2)
+ write (iout,*) 'theta=', theta(i-1)
+#endif
+#else
+c if (i.gt. nnt+2 .and. i.lt.nct+2) then
+c iti = itype2loc(itype(i-2))
+c else
+c iti=nloctyp
+c endif
+c if (i.gt. iatel_s+1 .and. i.lt.iatel_e+4) then
+c if (i.gt. nnt+1 .and. i.lt.nct+1) then
+c iti1 = itype2loc(itype(i-1))
+c else
+c iti1=nloctyp
+c endif
+ b1(1,i-2)=b(3,iti)
+ b1(2,i-2)=b(5,iti)
+ b2(1,i-2)=b(2,iti)
+ b2(2,i-2)=b(4,iti)
+ do k=1,2
+ do l=1,2
+ CC(k,l,i-2)=ccold(k,l,iti)
+ DD(k,l,i-2)=ddold(k,l,iti)
+ EE(k,l,i-2)=eeold(k,l,iti)
+ enddo
+ enddo
+#endif
+ b1tilde(1,i-2)= b1(1,i-2)
+ b1tilde(2,i-2)=-b1(2,i-2)
+ b2tilde(1,i-2)= b2(1,i-2)
+ b2tilde(2,i-2)=-b2(2,i-2)
+c
+ Ctilde(1,1,i-2)= CC(1,1,i-2)
+ Ctilde(1,2,i-2)= CC(1,2,i-2)
+ Ctilde(2,1,i-2)=-CC(2,1,i-2)
+ Ctilde(2,2,i-2)=-CC(2,2,i-2)
+c
+ Dtilde(1,1,i-2)= DD(1,1,i-2)
+ Dtilde(1,2,i-2)= DD(1,2,i-2)
+ Dtilde(2,1,i-2)=-DD(2,1,i-2)
+ Dtilde(2,2,i-2)=-DD(2,2,i-2)
+c write(iout,*) "i",i," iti",iti
+c write(iout,*) 'b1=',(b1(k,i-2),k=1,2)
+c write(iout,*) 'b2=',(b2(k,i-2),k=1,2)
+ enddo
+ do i=3,nres+1
+ if (i .lt. nres+1) then
+ sin1=dsin(phi(i))
+ cos1=dcos(phi(i))
+ sintab(i-2)=sin1
+ costab(i-2)=cos1
+ obrot(1,i-2)=cos1
+ obrot(2,i-2)=sin1
+ sin2=dsin(2*phi(i))
+ cos2=dcos(2*phi(i))
+ sintab2(i-2)=sin2
+ costab2(i-2)=cos2
+ obrot2(1,i-2)=cos2
+ obrot2(2,i-2)=sin2
+ Ug(1,1,i-2)=-cos1
+ Ug(1,2,i-2)=-sin1
+ Ug(2,1,i-2)=-sin1
+ Ug(2,2,i-2)= cos1
+ Ug2(1,1,i-2)=-cos2
+ Ug2(1,2,i-2)=-sin2
+ Ug2(2,1,i-2)=-sin2
+ Ug2(2,2,i-2)= cos2
+ else
+ costab(i-2)=1.0d0
+ sintab(i-2)=0.0d0
+ obrot(1,i-2)=1.0d0
+ obrot(2,i-2)=0.0d0
+ obrot2(1,i-2)=0.0d0
+ obrot2(2,i-2)=0.0d0
+ Ug(1,1,i-2)=1.0d0
+ Ug(1,2,i-2)=0.0d0
+ Ug(2,1,i-2)=0.0d0
+ Ug(2,2,i-2)=1.0d0
+ Ug2(1,1,i-2)=0.0d0
+ Ug2(1,2,i-2)=0.0d0
+ Ug2(2,1,i-2)=0.0d0
+ Ug2(2,2,i-2)=0.0d0
+ endif
+ if (i .gt. 3 .and. i .lt. nres+1) then
+ obrot_der(1,i-2)=-sin1
+ obrot_der(2,i-2)= cos1
+ Ugder(1,1,i-2)= sin1
+ Ugder(1,2,i-2)=-cos1
+ Ugder(2,1,i-2)=-cos1
+ Ugder(2,2,i-2)=-sin1
+ dwacos2=cos2+cos2
+ dwasin2=sin2+sin2
+ obrot2_der(1,i-2)=-dwasin2
+ obrot2_der(2,i-2)= dwacos2
+ Ug2der(1,1,i-2)= dwasin2
+ Ug2der(1,2,i-2)=-dwacos2
+ Ug2der(2,1,i-2)=-dwacos2
+ Ug2der(2,2,i-2)=-dwasin2
+ else
+ obrot_der(1,i-2)=0.0d0
+ obrot_der(2,i-2)=0.0d0
+ Ugder(1,1,i-2)=0.0d0
+ Ugder(1,2,i-2)=0.0d0
+ Ugder(2,1,i-2)=0.0d0
+ Ugder(2,2,i-2)=0.0d0
+ obrot2_der(1,i-2)=0.0d0
+ obrot2_der(2,i-2)=0.0d0
+ Ug2der(1,1,i-2)=0.0d0
+ Ug2der(1,2,i-2)=0.0d0
+ Ug2der(2,1,i-2)=0.0d0
+ Ug2der(2,2,i-2)=0.0d0
+ endif
+c if (i.gt. iatel_s+2 .and. i.lt.iatel_e+5) then
+ if (i.gt. nnt+2 .and. i.lt.nct+2) then
+ iti = itype2loc(itype(i-2))
+ else
+ iti=nloctyp
+ endif
+c if (i.gt. iatel_s+1 .and. i.lt.iatel_e+4) then
+ if (i.gt. nnt+1 .and. i.lt.nct+1) then
+ iti1 = itype2loc(itype(i-1))
+ else
+ iti1=nloctyp
+ endif
+cd write (iout,*) '*******i',i,' iti1',iti
+cd write (iout,*) 'b1',b1(:,iti)
+cd write (iout,*) 'b2',b2(:,iti)
+cd write (iout,*) 'Ug',Ug(:,:,i-2)
+c if (i .gt. iatel_s+2) then
+ if (i .gt. nnt+2) then
+ call matvec2(Ug(1,1,i-2),b2(1,i-2),Ub2(1,i-2))
+#ifdef NEWCORR
+ call matvec2(Ug(1,1,i-2),gtb2(1,i-2),gUb2(1,i-2))
+c write (iout,*) Ug(1,1,i-2),gtb2(1,i-2),gUb2(1,i-2),"chuj"
+#endif
+c write(iout,*) "co jest kurwa", iti, EE(1,1,i),EE(2,1,i),
+c & EE(1,2,iti),EE(2,2,i)
+ call matmat2(EE(1,1,i-2),Ug(1,1,i-2),EUg(1,1,i-2))
+ call matmat2(gtEE(1,1,i-2),Ug(1,1,i-2),gtEUg(1,1,i-2))
+c write(iout,*) "Macierz EUG",
+c & eug(1,1,i-2),eug(1,2,i-2),eug(2,1,i-2),
+c & eug(2,2,i-2)
+ if (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0)
+ & then
+ call matmat2(CC(1,1,i-2),Ug(1,1,i-2),CUg(1,1,i-2))
+ call matmat2(DD(1,1,i-2),Ug(1,1,i-2),DUg(1,1,i-2))
+ call matmat2(Dtilde(1,1,i-2),Ug2(1,1,i-2),DtUg2(1,1,i-2))
+ call matvec2(Ctilde(1,1,i-1),obrot(1,i-2),Ctobr(1,i-2))
+ call matvec2(Dtilde(1,1,i-2),obrot2(1,i-2),Dtobr2(1,i-2))
+ endif
+ else
+ do k=1,2
+ Ub2(k,i-2)=0.0d0
+ Ctobr(k,i-2)=0.0d0
+ Dtobr2(k,i-2)=0.0d0
+ do l=1,2
+ EUg(l,k,i-2)=0.0d0
+ CUg(l,k,i-2)=0.0d0
+ DUg(l,k,i-2)=0.0d0
+ DtUg2(l,k,i-2)=0.0d0
+ enddo
+ enddo
+ endif
+ call matvec2(Ugder(1,1,i-2),b2(1,i-2),Ub2der(1,i-2))
+ call matmat2(EE(1,1,i-2),Ugder(1,1,i-2),EUgder(1,1,i-2))
+ do k=1,2
+ muder(k,i-2)=Ub2der(k,i-2)
+ enddo
+c if (i.gt. iatel_s+1 .and. i.lt.iatel_e+4) then
+ if (i.gt. nnt+1 .and. i.lt.nct+1) then
+ if (itype(i-1).le.ntyp) then
+ iti1 = itype2loc(itype(i-1))
+ else
+ iti1=nloctyp
+ endif
+ else
+ iti1=nloctyp
+ endif
+ do k=1,2
+ mu(k,i-2)=Ub2(k,i-2)+b1(k,i-1)
+ enddo
+#ifdef MUOUT
+ write (iout,'(2hmu,i3,3f8.1,12f10.5)') i-2,rad2deg*theta(i-1),
+ & rad2deg*theta(i),rad2deg*phi(i),mu(1,i-2),mu(2,i-2),
+ & -b2(1,i-2),b2(2,i-2),b1(1,i-2),b1(2,i-2),
+ & dsqrt(b2(1,i-1)**2+b2(2,i-1)**2)
+ & +dsqrt(b1(1,i-1)**2+b1(2,i-1)**2),
+ & ((ee(l,k,i-2),l=1,2),k=1,2)
+#endif
+cd write (iout,*) 'mu1',mu1(:,i-2)
+cd write (iout,*) 'mu2',mu2(:,i-2)
+ if (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or.wcorr6.gt.0.0d0)
+ & then
+ if (calc_grad) then
+ call matmat2(CC(1,1,i-1),Ugder(1,1,i-2),CUgder(1,1,i-2))
+ call matmat2(DD(1,1,i-2),Ugder(1,1,i-2),DUgder(1,1,i-2))
+ call matmat2(Dtilde(1,1,i-2),Ug2der(1,1,i-2),DtUg2der(1,1,i-2))
+ call matvec2(Ctilde(1,1,i-1),obrot_der(1,i-2),Ctobrder(1,i-2))
+ call matvec2(Dtilde(1,1,i-2),obrot2_der(1,i-2),Dtobr2der(1,i-2))
+ endif
+C Vectors and matrices dependent on a single virtual-bond dihedral.
+ call matvec2(DD(1,1,i-2),b1tilde(1,i-1),auxvec(1))
+ call matvec2(Ug2(1,1,i-2),auxvec(1),Ug2Db1t(1,i-2))
+ call matvec2(CC(1,1,i-1),Ub2(1,i-2),CUgb2(1,i-2))
+ call matmat2(EUg(1,1,i-2),CC(1,1,i-1),EUgC(1,1,i-2))
+ call matmat2(EUg(1,1,i-2),DD(1,1,i-1),EUgD(1,1,i-2))
+ if (calc_grad) then
+ call matvec2(Ug2der(1,1,i-2),auxvec(1),Ug2Db1tder(1,i-2))
+ call matvec2(CC(1,1,i-1),Ub2der(1,i-2),CUgb2der(1,i-2))
+ call matmat2(EUgder(1,1,i-2),CC(1,1,i-1),EUgCder(1,1,i-2))
+ call matmat2(EUgder(1,1,i-2),DD(1,1,i-1),EUgDder(1,1,i-2))
+ endif
+ endif
+ enddo
+C Matrices dependent on two consecutive virtual-bond dihedrals.
+C The order of matrices is from left to right.
+ if (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or.wcorr6.gt.0.0d0)
+ &then
+ do i=2,nres-1
+ call matmat2(DtUg2(1,1,i-1),EUg(1,1,i),DtUg2EUg(1,1,i))
+ if (calc_grad) then
+ call matmat2(DtUg2der(1,1,i-1),EUg(1,1,i),DtUg2EUgder(1,1,1,i))
+ call matmat2(DtUg2(1,1,i-1),EUgder(1,1,i),DtUg2EUgder(1,1,2,i))
+ endif
+ call transpose2(DtUg2(1,1,i-1),auxmat(1,1))
+ call matmat2(auxmat(1,1),EUg(1,1,i),Ug2DtEUg(1,1,i))
+ if (calc_grad) then
+ call matmat2(auxmat(1,1),EUgder(1,1,i),Ug2DtEUgder(1,1,2,i))
+ call transpose2(DtUg2der(1,1,i-1),auxmat(1,1))
+ call matmat2(auxmat(1,1),EUg(1,1,i),Ug2DtEUgder(1,1,1,i))
+ endif
+ enddo
+ endif
+ return
+ end
+C--------------------------------------------------------------------------
+ subroutine eelec(ees,evdw1,eel_loc,eello_turn3,eello_turn4)
+C
+C This subroutine calculates the average interaction energy and its gradient
+C in the virtual-bond vectors between non-adjacent peptide groups, based on
+C the potential described in Liwo et al., Protein Sci., 1993, 2, 1715.
+C The potential depends both on the distance of peptide-group centers and on
+C the orientation of the CA-CA virtual bonds.
+C
+ implicit real*8 (a-h,o-z)
+#ifdef MPI
+ include 'mpif.h'
+#endif
+ include 'DIMENSIONS'
+ include 'COMMON.CONTROL'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.GEO'
+ include 'COMMON.VAR'
+ include 'COMMON.LOCAL'
+ include 'COMMON.CHAIN'
+ include 'COMMON.DERIV'
+ include 'COMMON.INTERACT'
+ include 'COMMON.CONTACTS'
+ include 'COMMON.TORSION'
+ include 'COMMON.VECTORS'
+ include 'COMMON.FFIELD'
+ include 'COMMON.TIME1'
+ include 'COMMON.SPLITELE'
+ dimension ggg(3),gggp(3),gggm(3),erij(3),dcosb(3),dcosg(3),
+ & erder(3,3),uryg(3,3),urzg(3,3),vryg(3,3),vrzg(3,3)
+ double precision acipa(2,2),agg(3,4),aggi(3,4),aggi1(3,4),
+ & aggj(3,4),aggj1(3,4),a_temp(2,2),muij(4),gmuij(4)
+ common /locel/ a_temp,agg,aggi,aggi1,aggj,aggj1,a22,a23,a32,a33,
+ & dxi,dyi,dzi,dx_normi,dy_normi,dz_normi,xmedi,ymedi,zmedi,
+ & num_conti,j1,j2
+c 4/26/02 - AL scaling factor for 1,4 repulsive VDW interactions
+#ifdef MOMENT
+ double precision scal_el /1.0d0/
+#else
+ double precision scal_el /0.5d0/
+#endif
+C 12/13/98
+C 13-go grudnia roku pamietnego...
+ double precision unmat(3,3) /1.0d0,0.0d0,0.0d0,
+ & 0.0d0,1.0d0,0.0d0,
+ & 0.0d0,0.0d0,1.0d0/
+cd write(iout,*) 'In EELEC'
+cd do i=1,nloctyp
+cd write(iout,*) 'Type',i
+cd write(iout,*) 'B1',B1(:,i)
+cd write(iout,*) 'B2',B2(:,i)
+cd write(iout,*) 'CC',CC(:,:,i)
+cd write(iout,*) 'DD',DD(:,:,i)
+cd write(iout,*) 'EE',EE(:,:,i)
+cd enddo
+cd call check_vecgrad
+cd stop
+ if (icheckgrad.eq.1) then
+ do i=1,nres-1
+ fac=1.0d0/dsqrt(scalar(dc(1,i),dc(1,i)))
+ do k=1,3
+ dc_norm(k,i)=dc(k,i)*fac
+ enddo
+c write (iout,*) 'i',i,' fac',fac
+ enddo
+ endif
+ if (wel_loc.gt.0.0d0 .or. wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0
+ & .or. wcorr6.gt.0.0d0 .or. wturn3.gt.0.0d0 .or.
+ & wturn4.gt.0.0d0 .or. wturn6.gt.0.0d0) then
+c call vec_and_deriv
+#ifdef TIMING
+ time01=MPI_Wtime()
+#endif
+ call set_matrices
+#ifdef TIMING
+ time_mat=time_mat+MPI_Wtime()-time01
+#endif
+ endif
+cd do i=1,nres-1
+cd write (iout,*) 'i=',i
+cd do k=1,3
+cd write (iout,'(i5,2f10.5)') k,uy(k,i),uz(k,i)
+cd enddo
+cd do k=1,3
+cd write (iout,'(f10.5,2x,3f10.5,2x,3f10.5)')
+cd & uz(k,i),(uzgrad(k,l,1,i),l=1,3),(uzgrad(k,l,2,i),l=1,3)
+cd enddo
+cd enddo
+ t_eelecij=0.0d0
+ ees=0.0D0
+ evdw1=0.0D0
+ eel_loc=0.0d0
+ eello_turn3=0.0d0
+ eello_turn4=0.0d0
+ ind=0
+ do i=1,nres
+ num_cont_hb(i)=0
+ enddo
+cd print '(a)','Enter EELEC'
+c write (iout,*) 'iatel_s=',iatel_s,' iatel_e=',iatel_e
+c call flush(iout)
+ do i=1,nres
+ gel_loc_loc(i)=0.0d0
+ gcorr_loc(i)=0.0d0
+ enddo
+c
+c
+c 9/27/08 AL Split the interaction loop to ensure load balancing of turn terms
+C
+C Loop over i,i+2 and i,i+3 pairs of the peptide groups
+C
+C 14/01/2014 TURN3,TUNR4 does no go under periodic boundry condition
+ do i=iturn3_start,iturn3_end
+c if (i.le.1) cycle
+C write(iout,*) "tu jest i",i
+ if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1
+C changes suggested by Ana to avoid out of bounds
+C Adam: Unnecessary: handled by iturn3_end and iturn3_start
+c & .or.((i+4).gt.nres)
+c & .or.((i-1).le.0)
+C end of changes by Ana
+C dobra zmiana wycofana
+ & .or. itype(i+2).eq.ntyp1
+ & .or. itype(i+3).eq.ntyp1) cycle
+C Adam: Instructions below will switch off existing interactions
+c if(i.gt.1)then
+c if(itype(i-1).eq.ntyp1)cycle
+c end if
+c if(i.LT.nres-3)then
+c if (itype(i+4).eq.ntyp1) cycle
+c end if
+ dxi=dc(1,i)
+ dyi=dc(2,i)
+ dzi=dc(3,i)
+ dx_normi=dc_norm(1,i)
+ dy_normi=dc_norm(2,i)
+ dz_normi=dc_norm(3,i)
+ xmedi=c(1,i)+0.5d0*dxi
+ ymedi=c(2,i)+0.5d0*dyi
+ zmedi=c(3,i)+0.5d0*dzi
+ xmedi=mod(xmedi,boxxsize)
+ if (xmedi.lt.0) xmedi=xmedi+boxxsize
+ ymedi=mod(ymedi,boxysize)
+ if (ymedi.lt.0) ymedi=ymedi+boxysize
+ zmedi=mod(zmedi,boxzsize)
+ if (zmedi.lt.0) zmedi=zmedi+boxzsize
+ num_conti=0
+ call eelecij(i,i+2,ees,evdw1,eel_loc)
+ if (wturn3.gt.0.0d0) call eturn3(i,eello_turn3)
+ num_cont_hb(i)=num_conti
+ enddo
+ do i=iturn4_start,iturn4_end
+ if (i.lt.1) cycle
+ if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1
+C changes suggested by Ana to avoid out of bounds
+c & .or.((i+5).gt.nres)
+c & .or.((i-1).le.0)
+C end of changes suggested by Ana
+ & .or. itype(i+3).eq.ntyp1
+ & .or. itype(i+4).eq.ntyp1
+c & .or. itype(i+5).eq.ntyp1
+c & .or. itype(i).eq.ntyp1
+c & .or. itype(i-1).eq.ntyp1
+ & ) cycle
+ dxi=dc(1,i)
+ dyi=dc(2,i)
+ dzi=dc(3,i)
+ dx_normi=dc_norm(1,i)
+ dy_normi=dc_norm(2,i)
+ dz_normi=dc_norm(3,i)
+ xmedi=c(1,i)+0.5d0*dxi
+ ymedi=c(2,i)+0.5d0*dyi
+ zmedi=c(3,i)+0.5d0*dzi
+C Return atom into box, boxxsize is size of box in x dimension
+c 194 continue
+c if (xmedi.gt.((0.5d0)*boxxsize)) xmedi=xmedi-boxxsize
+c if (xmedi.lt.((-0.5d0)*boxxsize)) xmedi=xmedi+boxxsize
+C Condition for being inside the proper box
+c if ((xmedi.gt.((0.5d0)*boxxsize)).or.
+c & (xmedi.lt.((-0.5d0)*boxxsize))) then
+c go to 194
+c endif
+c 195 continue
+c if (ymedi.gt.((0.5d0)*boxysize)) ymedi=ymedi-boxysize
+c if (ymedi.lt.((-0.5d0)*boxysize)) ymedi=ymedi+boxysize
+C Condition for being inside the proper box
+c if ((ymedi.gt.((0.5d0)*boxysize)).or.
+c & (ymedi.lt.((-0.5d0)*boxysize))) then
+c go to 195
+c endif
+c 196 continue
+c if (zmedi.gt.((0.5d0)*boxzsize)) zmedi=zmedi-boxzsize
+c if (zmedi.lt.((-0.5d0)*boxzsize)) zmedi=zmedi+boxzsize
+C Condition for being inside the proper box
+c if ((zmedi.gt.((0.5d0)*boxzsize)).or.
+c & (zmedi.lt.((-0.5d0)*boxzsize))) then
+c go to 196
+c endif
+ xmedi=mod(xmedi,boxxsize)
+ if (xmedi.lt.0) xmedi=xmedi+boxxsize
+ ymedi=mod(ymedi,boxysize)
+ if (ymedi.lt.0) ymedi=ymedi+boxysize
+ zmedi=mod(zmedi,boxzsize)
+ if (zmedi.lt.0) zmedi=zmedi+boxzsize
+
+ num_conti=num_cont_hb(i)
+c write(iout,*) "JESTEM W PETLI"
+ call eelecij(i,i+3,ees,evdw1,eel_loc)
+ if (wturn4.gt.0.0d0 .and. itype(i+2).ne.ntyp1)
+ & call eturn4(i,eello_turn4)
+ num_cont_hb(i)=num_conti
+ enddo ! i
+C Loop over all neighbouring boxes
+C do xshift=-1,1
+C do yshift=-1,1
+C do zshift=-1,1
+c
+c Loop over all pairs of interacting peptide groups except i,i+2 and i,i+3
+c
+CTU KURWA
+ do i=iatel_s,iatel_e
+C do i=75,75
+c if (i.le.1) cycle
+ if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1
+C changes suggested by Ana to avoid out of bounds
+c & .or.((i+2).gt.nres)
+c & .or.((i-1).le.0)
+C end of changes by Ana
+c & .or. itype(i+2).eq.ntyp1
+c & .or. itype(i-1).eq.ntyp1
+ & ) cycle
+ dxi=dc(1,i)
+ dyi=dc(2,i)
+ dzi=dc(3,i)
+ dx_normi=dc_norm(1,i)
+ dy_normi=dc_norm(2,i)
+ dz_normi=dc_norm(3,i)
+ xmedi=c(1,i)+0.5d0*dxi
+ ymedi=c(2,i)+0.5d0*dyi
+ zmedi=c(3,i)+0.5d0*dzi
+ xmedi=mod(xmedi,boxxsize)
+ if (xmedi.lt.0) xmedi=xmedi+boxxsize
+ ymedi=mod(ymedi,boxysize)
+ if (ymedi.lt.0) ymedi=ymedi+boxysize
+ zmedi=mod(zmedi,boxzsize)
+ if (zmedi.lt.0) zmedi=zmedi+boxzsize
+C xmedi=xmedi+xshift*boxxsize
+C ymedi=ymedi+yshift*boxysize
+C zmedi=zmedi+zshift*boxzsize
+
+C Return tom into box, boxxsize is size of box in x dimension
+c 164 continue
+c if (xmedi.gt.((xshift+0.5d0)*boxxsize)) xmedi=xmedi-boxxsize
+c if (xmedi.lt.((xshift-0.5d0)*boxxsize)) xmedi=xmedi+boxxsize
+C Condition for being inside the proper box
+c if ((xmedi.gt.((xshift+0.5d0)*boxxsize)).or.
+c & (xmedi.lt.((xshift-0.5d0)*boxxsize))) then
+c go to 164
+c endif
+c 165 continue
+c if (ymedi.gt.((yshift+0.5d0)*boxysize)) ymedi=ymedi-boxysize
+c if (ymedi.lt.((yshift-0.5d0)*boxysize)) ymedi=ymedi+boxysize
+C Condition for being inside the proper box
+c if ((ymedi.gt.((yshift+0.5d0)*boxysize)).or.
+c & (ymedi.lt.((yshift-0.5d0)*boxysize))) then
+c go to 165
+c endif
+c 166 continue
+c if (zmedi.gt.((zshift+0.5d0)*boxzsize)) zmedi=zmedi-boxzsize
+c if (zmedi.lt.((zshift-0.5d0)*boxzsize)) zmedi=zmedi+boxzsize
+cC Condition for being inside the proper box
+c if ((zmedi.gt.((zshift+0.5d0)*boxzsize)).or.
+c & (zmedi.lt.((zshift-0.5d0)*boxzsize))) then
+c go to 166
+c endif
+
+c write (iout,*) 'i',i,' ielstart',ielstart(i),' ielend',ielend(i)
+ num_conti=num_cont_hb(i)
+C I TU KURWA
+ do j=ielstart(i),ielend(i)
+C do j=16,17
+C write (iout,*) i,j
+C if (j.le.1) cycle
+ if (itype(j).eq.ntyp1.or. itype(j+1).eq.ntyp1
+C changes suggested by Ana to avoid out of bounds
+c & .or.((j+2).gt.nres)
+c & .or.((j-1).le.0)
+C end of changes by Ana
+c & .or.itype(j+2).eq.ntyp1
+c & .or.itype(j-1).eq.ntyp1
+ &) cycle
+ call eelecij(i,j,ees,evdw1,eel_loc)
+ enddo ! j
+ num_cont_hb(i)=num_conti
+ enddo ! i
+C enddo ! zshift
+C enddo ! yshift
+C enddo ! xshift
+
+c write (iout,*) "Number of loop steps in EELEC:",ind
+cd do i=1,nres
+cd write (iout,'(i3,3f10.5,5x,3f10.5)')
+cd & i,(gel_loc(k,i),k=1,3),gel_loc_loc(i)
+cd enddo
+c 12/7/99 Adam eello_turn3 will be considered as a separate energy term
+ccc eel_loc=eel_loc+eello_turn3
+cd print *,"Processor",fg_rank," t_eelecij",t_eelecij
+ return
+ end
+C-------------------------------------------------------------------------------
+ subroutine eelecij(i,j,ees,evdw1,eel_loc)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+#ifdef MPI
+ include "mpif.h"
+#endif
+ include 'COMMON.CONTROL'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.GEO'
+ include 'COMMON.VAR'
+ include 'COMMON.LOCAL'
+ include 'COMMON.CHAIN'
+ include 'COMMON.DERIV'
+ include 'COMMON.INTERACT'
+ include 'COMMON.CONTACTS'
+ include 'COMMON.TORSION'
+ include 'COMMON.VECTORS'
+ include 'COMMON.FFIELD'
+ include 'COMMON.TIME1'
+ include 'COMMON.SPLITELE'
+ include 'COMMON.SHIELD'
+ dimension ggg(3),gggp(3),gggm(3),erij(3),dcosb(3),dcosg(3),
+ & erder(3,3),uryg(3,3),urzg(3,3),vryg(3,3),vrzg(3,3)
+ double precision acipa(2,2),agg(3,4),aggi(3,4),aggi1(3,4),
+ & aggj(3,4),aggj1(3,4),a_temp(2,2),muij(4),gmuij1(4),gmuji1(4),
+ & gmuij2(4),gmuji2(4)
+ common /locel/ a_temp,agg,aggi,aggi1,aggj,aggj1,a22,a23,a32,a33,
+ & dxi,dyi,dzi,dx_normi,dy_normi,dz_normi,xmedi,ymedi,zmedi,
+ & num_conti,j1,j2
+c 4/26/02 - AL scaling factor for 1,4 repulsive VDW interactions
+#ifdef MOMENT
+ double precision scal_el /1.0d0/
+#else
+ double precision scal_el /0.5d0/
+#endif
+C 12/13/98
+C 13-go grudnia roku pamietnego...
+ double precision unmat(3,3) /1.0d0,0.0d0,0.0d0,
+ & 0.0d0,1.0d0,0.0d0,
+ & 0.0d0,0.0d0,1.0d0/
+ integer xshift,yshift,zshift
+c time00=MPI_Wtime()
+cd write (iout,*) "eelecij",i,j
+c ind=ind+1
+ iteli=itel(i)
+ itelj=itel(j)
+ if (j.eq.i+2 .and. itelj.eq.2) iteli=2
+ aaa=app(iteli,itelj)
+ bbb=bpp(iteli,itelj)
+ ael6i=ael6(iteli,itelj)
+ ael3i=ael3(iteli,itelj)
+ dxj=dc(1,j)
+ dyj=dc(2,j)
+ dzj=dc(3,j)
+ dx_normj=dc_norm(1,j)
+ dy_normj=dc_norm(2,j)
+ dz_normj=dc_norm(3,j)
+C xj=c(1,j)+0.5D0*dxj-xmedi
+C yj=c(2,j)+0.5D0*dyj-ymedi
+C zj=c(3,j)+0.5D0*dzj-zmedi
+ xj=c(1,j)+0.5D0*dxj
+ yj=c(2,j)+0.5D0*dyj
+ zj=c(3,j)+0.5D0*dzj
+ xj=mod(xj,boxxsize)
+ if (xj.lt.0) xj=xj+boxxsize
+ yj=mod(yj,boxysize)
+ if (yj.lt.0) yj=yj+boxysize
+ zj=mod(zj,boxzsize)
+ if (zj.lt.0) zj=zj+boxzsize
+ if ((zj.lt.0).or.(xj.lt.0).or.(yj.lt.0)) write (*,*) "CHUJ"
+ dist_init=(xj-xmedi)**2+(yj-ymedi)**2+(zj-zmedi)**2
+ xj_safe=xj
+ yj_safe=yj
+ zj_safe=zj
+ isubchap=0
+ do xshift=-1,1
+ do yshift=-1,1
+ do zshift=-1,1
+ xj=xj_safe+xshift*boxxsize
+ yj=yj_safe+yshift*boxysize
+ zj=zj_safe+zshift*boxzsize
+ dist_temp=(xj-xmedi)**2+(yj-ymedi)**2+(zj-zmedi)**2
+ if(dist_temp.lt.dist_init) then
+ dist_init=dist_temp
+ xj_temp=xj
+ yj_temp=yj
+ zj_temp=zj
+ isubchap=1
+ endif
+ enddo
+ enddo
+ enddo
+ if (isubchap.eq.1) then
+ xj=xj_temp-xmedi
+ yj=yj_temp-ymedi
+ zj=zj_temp-zmedi
+ else
+ xj=xj_safe-xmedi
+ yj=yj_safe-ymedi
+ zj=zj_safe-zmedi
+ endif
+C if ((i+3).lt.j) then !this condition keeps for turn3 and turn4 not subject to PBC
+c 174 continue
+c if (xj.gt.((0.5d0)*boxxsize)) xj=xj-boxxsize
+c if (xj.lt.((-0.5d0)*boxxsize)) xj=xj+boxxsize
+C Condition for being inside the proper box
+c if ((xj.gt.((0.5d0)*boxxsize)).or.
+c & (xj.lt.((-0.5d0)*boxxsize))) then
+c go to 174
+c endif
+c 175 continue
+c if (yj.gt.((0.5d0)*boxysize)) yj=yj-boxysize
+c if (yj.lt.((-0.5d0)*boxysize)) yj=yj+boxysize
+C Condition for being inside the proper box
+c if ((yj.gt.((0.5d0)*boxysize)).or.
+c & (yj.lt.((-0.5d0)*boxysize))) then
+c go to 175
+c endif
+c 176 continue
+c if (zj.gt.((0.5d0)*boxzsize)) zj=zj-boxzsize
+c if (zj.lt.((-0.5d0)*boxzsize)) zj=zj+boxzsize
+C Condition for being inside the proper box
+c if ((zj.gt.((0.5d0)*boxzsize)).or.
+c & (zj.lt.((-0.5d0)*boxzsize))) then
+c go to 176
+c endif
+C endif !endPBC condintion
+C xj=xj-xmedi
+C yj=yj-ymedi
+C zj=zj-zmedi
+ rij=xj*xj+yj*yj+zj*zj
+
+ sss=sscale(sqrt(rij))
+ sssgrad=sscagrad(sqrt(rij))
+c write (iout,*) "ij",i,j," rij",sqrt(rij)," r_cut",r_cut,
+c & " rlamb",rlamb," sss",sss
+c if (sss.gt.0.0d0) then
+ rrmij=1.0D0/rij
+ rij=dsqrt(rij)
+ rmij=1.0D0/rij
+ r3ij=rrmij*rmij
+ r6ij=r3ij*r3ij
+ cosa=dx_normi*dx_normj+dy_normi*dy_normj+dz_normi*dz_normj
+ cosb=(xj*dx_normi+yj*dy_normi+zj*dz_normi)*rmij
+ cosg=(xj*dx_normj+yj*dy_normj+zj*dz_normj)*rmij
+ fac=cosa-3.0D0*cosb*cosg
+ ev1=aaa*r6ij*r6ij
+c 4/26/02 - AL scaling down 1,4 repulsive VDW interactions
+ if (j.eq.i+2) ev1=scal_el*ev1
+ ev2=bbb*r6ij
+ fac3=ael6i*r6ij
+ fac4=ael3i*r3ij
+ evdwij=(ev1+ev2)
+ el1=fac3*(4.0D0+fac*fac-3.0D0*(cosb*cosb+cosg*cosg))
+ el2=fac4*fac
+C MARYSIA
+C eesij=(el1+el2)
+C 12/26/95 - for the evaluation of multi-body H-bonding interactions
+ ees0ij=4.0D0+fac*fac-3.0D0*(cosb*cosb+cosg*cosg)
+ if (shield_mode.gt.0) then
+C fac_shield(i)=0.4
+C fac_shield(j)=0.6
+ el1=el1*fac_shield(i)**2*fac_shield(j)**2
+ el2=el2*fac_shield(i)**2*fac_shield(j)**2
+ eesij=(el1+el2)
+ ees=ees+eesij
+ else
+ fac_shield(i)=1.0
+ fac_shield(j)=1.0
+ eesij=(el1+el2)
+ ees=ees+eesij
+ endif
+ evdw1=evdw1+evdwij*sss
+cd write(iout,'(2(2i3,2x),7(1pd12.4)/2(3(1pd12.4),5x)/)')
+cd & iteli,i,itelj,j,aaa,bbb,ael6i,ael3i,
+cd & 1.0D0/dsqrt(rrmij),evdwij,eesij,
+cd & xmedi,ymedi,zmedi,xj,yj,zj
+
+ if (energy_dec) then
+ write (iout,'(a6,2i5,0pf7.3,2i5,3e11.3)')
+ &'evdw1',i,j,evdwij
+ &,iteli,itelj,aaa,evdw1,sss
+ write (iout,'(a6,2i5,0pf7.3,2f8.3)') 'ees',i,j,eesij,
+ &fac_shield(i),fac_shield(j)
+ endif
+
+C
+C Calculate contributions to the Cartesian gradient.
+C
+#ifdef SPLITELE
+ facvdw=-6*rrmij*(ev1+evdwij)*sss
+ facel=-3*rrmij*(el1+eesij)
+ fac1=fac
+ erij(1)=xj*rmij
+ erij(2)=yj*rmij
+ erij(3)=zj*rmij
+
+*
+* Radial derivatives. First process both termini of the fragment (i,j)
+*
+ if (calc_grad) then
+ ggg(1)=facel*xj
+ ggg(2)=facel*yj
+ ggg(3)=facel*zj
+ if ((fac_shield(i).gt.0).and.(fac_shield(j).gt.0).and.
+ & (shield_mode.gt.0)) then
+C print *,i,j
+ do ilist=1,ishield_list(i)
+ iresshield=shield_list(ilist,i)
+ do k=1,3
+ rlocshield=grad_shield_side(k,ilist,i)*eesij/fac_shield(i)
+ & *2.0
+ gshieldx(k,iresshield)=gshieldx(k,iresshield)+
+ & rlocshield
+ & +grad_shield_loc(k,ilist,i)*eesij/fac_shield(i)*2.0
+ gshieldc(k,iresshield-1)=gshieldc(k,iresshield-1)+rlocshield
+C gshieldc_loc(k,iresshield)=gshieldc_loc(k,iresshield)
+C & +grad_shield_loc(k,ilist,i)*eesij/fac_shield(i)
+C if (iresshield.gt.i) then
+C do ishi=i+1,iresshield-1
+C gshieldc(k,ishi)=gshieldc(k,ishi)+rlocshield
+C & +grad_shield_loc(k,ilist,i)*eesij/fac_shield(i)
+C
+C enddo
+C else
+C do ishi=iresshield,i
+C gshieldc(k,ishi)=gshieldc(k,ishi)-rlocshield
+C & -grad_shield_loc(k,ilist,i)*eesij/fac_shield(i)
+C
+C enddo
+C endif
+ enddo
+ enddo
+ do ilist=1,ishield_list(j)
+ iresshield=shield_list(ilist,j)
+ do k=1,3
+ rlocshield=grad_shield_side(k,ilist,j)*eesij/fac_shield(j)
+ & *2.0
+ gshieldx(k,iresshield)=gshieldx(k,iresshield)+
+ & rlocshield
+ & +grad_shield_loc(k,ilist,j)*eesij/fac_shield(j)*2.0
+ gshieldc(k,iresshield-1)=gshieldc(k,iresshield-1)+rlocshield
+
+C & +grad_shield_loc(k,ilist,j)*eesij/fac_shield(j)
+C gshieldc_loc(k,iresshield)=gshieldc_loc(k,iresshield)
+C & +grad_shield_loc(k,ilist,j)*eesij/fac_shield(j)
+C if (iresshield.gt.j) then
+C do ishi=j+1,iresshield-1
+C gshieldc(k,ishi)=gshieldc(k,ishi)+rlocshield
+C & +grad_shield_loc(k,ilist,j)*eesij/fac_shield(j)
+C
+C enddo
+C else
+C do ishi=iresshield,j
+C gshieldc(k,ishi)=gshieldc(k,ishi)-rlocshield
+C & -grad_shield_loc(k,ilist,j)*eesij/fac_shield(j)
+C enddo
+C endif
+ enddo
+ enddo
+
+ do k=1,3
+ gshieldc(k,i)=gshieldc(k,i)+
+ & grad_shield(k,i)*eesij/fac_shield(i)*2.0
+ gshieldc(k,j)=gshieldc(k,j)+
+ & grad_shield(k,j)*eesij/fac_shield(j)*2.0
+ gshieldc(k,i-1)=gshieldc(k,i-1)+
+ & grad_shield(k,i)*eesij/fac_shield(i)*2.0
+ gshieldc(k,j-1)=gshieldc(k,j-1)+
+ & grad_shield(k,j)*eesij/fac_shield(j)*2.0
+
+ enddo
+ endif
+c do k=1,3
+c ghalf=0.5D0*ggg(k)
+c gelc(k,i)=gelc(k,i)+ghalf
+c gelc(k,j)=gelc(k,j)+ghalf
+c enddo
+c 9/28/08 AL Gradient compotents will be summed only at the end
+C print *,"before", gelc_long(1,i), gelc_long(1,j)
+ do k=1,3
+ gelc_long(k,j)=gelc_long(k,j)+ggg(k)
+C & +grad_shield(k,j)*eesij/fac_shield(j)
+ gelc_long(k,i)=gelc_long(k,i)-ggg(k)
+C & +grad_shield(k,i)*eesij/fac_shield(i)
+C gelc_long(k,i-1)=gelc_long(k,i-1)
+C & +grad_shield(k,i)*eesij/fac_shield(i)
+C gelc_long(k,j-1)=gelc_long(k,j-1)
+C & +grad_shield(k,j)*eesij/fac_shield(j)
+ enddo
+C print *,"bafter", gelc_long(1,i), gelc_long(1,j)
+
+*
+* Loop over residues i+1 thru j-1.
+*
+cgrad do k=i+1,j-1
+cgrad do l=1,3
+cgrad gelc(l,k)=gelc(l,k)+ggg(l)
+cgrad enddo
+cgrad enddo
+ if (sss.gt.0.0) then
+ ggg(1)=facvdw*xj+sssgrad*rmij*evdwij*xj
+ ggg(2)=facvdw*yj+sssgrad*rmij*evdwij*yj
+ ggg(3)=facvdw*zj+sssgrad*rmij*evdwij*zj
+ else
+ ggg(1)=0.0
+ ggg(2)=0.0
+ ggg(3)=0.0
+ endif
+c do k=1,3
+c ghalf=0.5D0*ggg(k)
+c gvdwpp(k,i)=gvdwpp(k,i)+ghalf
+c gvdwpp(k,j)=gvdwpp(k,j)+ghalf
+c enddo
+c 9/28/08 AL Gradient compotents will be summed only at the end
+ do k=1,3
+ gvdwpp(k,j)=gvdwpp(k,j)+ggg(k)
+ gvdwpp(k,i)=gvdwpp(k,i)-ggg(k)
+ enddo
+*
+* Loop over residues i+1 thru j-1.
+*
+cgrad do k=i+1,j-1
+cgrad do l=1,3
+cgrad gvdwpp(l,k)=gvdwpp(l,k)+ggg(l)
+cgrad enddo
+cgrad enddo
+ endif ! calc_grad
+#else
+C MARYSIA
+ facvdw=(ev1+evdwij)*sss
+ facel=(el1+eesij)
+ fac1=fac
+ fac=-3*rrmij*(facvdw+facvdw+facel)
+ erij(1)=xj*rmij
+ erij(2)=yj*rmij
+ erij(3)=zj*rmij
+*
+* Radial derivatives. First process both termini of the fragment (i,j)
+*
+ if (calc_grad) then
+ ggg(1)=fac*xj
+C+eesij*grad_shield(1,i)+eesij*grad_shield(1,j)
+ ggg(2)=fac*yj
+C+eesij*grad_shield(2,i)+eesij*grad_shield(2,j)
+ ggg(3)=fac*zj
+C+eesij*grad_shield(3,i)+eesij*grad_shield(3,j)
+c do k=1,3
+c ghalf=0.5D0*ggg(k)
+c gelc(k,i)=gelc(k,i)+ghalf
+c gelc(k,j)=gelc(k,j)+ghalf
+c enddo
+c 9/28/08 AL Gradient compotents will be summed only at the end
+ do k=1,3
+ gelc_long(k,j)=gelc(k,j)+ggg(k)
+ gelc_long(k,i)=gelc(k,i)-ggg(k)
+ enddo
+*
+* Loop over residues i+1 thru j-1.
+*
+cgrad do k=i+1,j-1
+cgrad do l=1,3
+cgrad gelc(l,k)=gelc(l,k)+ggg(l)
+cgrad enddo
+cgrad enddo
+c 9/28/08 AL Gradient compotents will be summed only at the end
+ ggg(1)=facvdw*xj+sssgrad*rmij*evdwij*xj
+ ggg(2)=facvdw*yj+sssgrad*rmij*evdwij*yj
+ ggg(3)=facvdw*zj+sssgrad*rmij*evdwij*zj
+ do k=1,3
+ gvdwpp(k,j)=gvdwpp(k,j)+ggg(k)
+ gvdwpp(k,i)=gvdwpp(k,i)-ggg(k)
+ enddo
+ endif ! calc_grad
+#endif
+*
+* Angular part
+*
+ if (calc_grad) then
+ ecosa=2.0D0*fac3*fac1+fac4
+ fac4=-3.0D0*fac4
+ fac3=-6.0D0*fac3
+ ecosb=(fac3*(fac1*cosg+cosb)+cosg*fac4)
+ ecosg=(fac3*(fac1*cosb+cosg)+cosb*fac4)
+ do k=1,3
+ dcosb(k)=rmij*(dc_norm(k,i)-erij(k)*cosb)
+ dcosg(k)=rmij*(dc_norm(k,j)-erij(k)*cosg)
+ enddo
+cd print '(2i3,2(3(1pd14.5),3x))',i,j,(dcosb(k),k=1,3),
+cd & (dcosg(k),k=1,3)
+ do k=1,3
+ ggg(k)=(ecosb*dcosb(k)+ecosg*dcosg(k))*
+ & fac_shield(i)**2*fac_shield(j)**2
+ enddo
+c do k=1,3
+c ghalf=0.5D0*ggg(k)
+c gelc(k,i)=gelc(k,i)+ghalf
+c & +(ecosa*(dc_norm(k,j)-cosa*dc_norm(k,i))
+c & + ecosb*(erij(k)-cosb*dc_norm(k,i)))*vbld_inv(i+1)
+c gelc(k,j)=gelc(k,j)+ghalf
+c & +(ecosa*(dc_norm(k,i)-cosa*dc_norm(k,j))
+c & + ecosg*(erij(k)-cosg*dc_norm(k,j)))*vbld_inv(j+1)
+c enddo
+cgrad do k=i+1,j-1
+cgrad do l=1,3
+cgrad gelc(l,k)=gelc(l,k)+ggg(l)
+cgrad enddo
+cgrad enddo
+C print *,"before22", gelc_long(1,i), gelc_long(1,j)
+ do k=1,3
+ gelc(k,i)=gelc(k,i)
+ & +((ecosa*(dc_norm(k,j)-cosa*dc_norm(k,i))
+ & + ecosb*(erij(k)-cosb*dc_norm(k,i)))*vbld_inv(i+1))
+ & *fac_shield(i)**2*fac_shield(j)**2
+ gelc(k,j)=gelc(k,j)
+ & +((ecosa*(dc_norm(k,i)-cosa*dc_norm(k,j))
+ & + ecosg*(erij(k)-cosg*dc_norm(k,j)))*vbld_inv(j+1))
+ & *fac_shield(i)**2*fac_shield(j)**2
+ gelc_long(k,j)=gelc_long(k,j)+ggg(k)
+ gelc_long(k,i)=gelc_long(k,i)-ggg(k)
+ enddo
+C print *,"before33", gelc_long(1,i), gelc_long(1,j)
+
+C MARYSIA
+c endif !sscale
+ endif ! calc_grad
+ IF (wel_loc.gt.0.0d0 .or. wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0
+ & .or. wcorr6.gt.0.0d0 .or. wturn3.gt.0.0d0
+ & .or. wturn4.gt.0.0d0 .or. wturn6.gt.0.0d0) THEN
+C
+C 9/25/99 Mixed third-order local-electrostatic terms. The local-interaction
+C energy of a peptide unit is assumed in the form of a second-order
+C Fourier series in the angles lambda1 and lambda2 (see Nishikawa et al.
+C Macromolecules, 1974, 7, 797-806 for definition). This correlation terms
+C are computed for EVERY pair of non-contiguous peptide groups.
+C
+
+ if (j.lt.nres-1) then
+ j1=j+1
+ j2=j-1
+ else
+ j1=j-1
+ j2=j-2
+ endif
+ kkk=0
+ lll=0
+ do k=1,2
+ do l=1,2
+ kkk=kkk+1
+ muij(kkk)=mu(k,i)*mu(l,j)
+c write(iout,*) 'mumu=', mu(k,i),mu(l,j),i,j,k,l
+#ifdef NEWCORR
+ if (calc_grad) then
+ gmuij1(kkk)=gtb1(k,i+1)*mu(l,j)
+c write(iout,*) 'k=',k,i,gtb1(k,i+1),gtb1(k,i+1)*mu(l,j)
+ gmuij2(kkk)=gUb2(k,i)*mu(l,j)
+ gmuji1(kkk)=mu(k,i)*gtb1(l,j+1)
+c write(iout,*) 'l=',l,j,gtb1(l,j+1),gtb1(l,j+1)*mu(k,i)
+ gmuji2(kkk)=mu(k,i)*gUb2(l,j)
+ endif
+#endif
+ enddo
+ enddo
+#ifdef DEBUG
+ write (iout,*) 'EELEC: i',i,' j',j
+ write (iout,*) 'j',j,' j1',j1,' j2',j2
+ write(iout,*) 'muij',muij
+ write (iout,*) "uy",uy(:,i)
+ write (iout,*) "uz",uz(:,j)
+ write (iout,*) "erij",erij
+#endif
+ ury=scalar(uy(1,i),erij)
+ urz=scalar(uz(1,i),erij)
+ vry=scalar(uy(1,j),erij)
+ vrz=scalar(uz(1,j),erij)
+ a22=scalar(uy(1,i),uy(1,j))-3*ury*vry
+ a23=scalar(uy(1,i),uz(1,j))-3*ury*vrz
+ a32=scalar(uz(1,i),uy(1,j))-3*urz*vry
+ a33=scalar(uz(1,i),uz(1,j))-3*urz*vrz
+ fac=dsqrt(-ael6i)*r3ij
+ a22=a22*fac
+ a23=a23*fac
+ a32=a32*fac
+ a33=a33*fac
+cd write (iout,'(4i5,4f10.5)')
+cd & i,itortyp(itype(i)),j,itortyp(itype(j)),a22,a23,a32,a33
+cd write (iout,'(6f10.5)') (muij(k),k=1,4),fac,eel_loc_ij
+cd write (iout,'(2(3f10.5,5x)/2(3f10.5,5x))') uy(:,i),uz(:,i),
+cd & uy(:,j),uz(:,j)
+cd write (iout,'(4f10.5)')
+cd & scalar(uy(1,i),uy(1,j)),scalar(uy(1,i),uz(1,j)),
+cd & scalar(uz(1,i),uy(1,j)),scalar(uz(1,i),uz(1,j))
+cd write (iout,'(4f10.5)') ury,urz,vry,vrz
+cd write (iout,'(9f10.5/)')
+cd & fac22,a22,fac23,a23,fac32,a32,fac33,a33,eel_loc_ij
+C Derivatives of the elements of A in virtual-bond vectors
+ if (calc_grad) then
+ call unormderiv(erij(1),unmat(1,1),rmij,erder(1,1))
+ do k=1,3
+ uryg(k,1)=scalar(erder(1,k),uy(1,i))
+ uryg(k,2)=scalar(uygrad(1,k,1,i),erij(1))
+ uryg(k,3)=scalar(uygrad(1,k,2,i),erij(1))
+ urzg(k,1)=scalar(erder(1,k),uz(1,i))
+ urzg(k,2)=scalar(uzgrad(1,k,1,i),erij(1))
+ urzg(k,3)=scalar(uzgrad(1,k,2,i),erij(1))
+ vryg(k,1)=scalar(erder(1,k),uy(1,j))
+ vryg(k,2)=scalar(uygrad(1,k,1,j),erij(1))
+ vryg(k,3)=scalar(uygrad(1,k,2,j),erij(1))
+ vrzg(k,1)=scalar(erder(1,k),uz(1,j))
+ vrzg(k,2)=scalar(uzgrad(1,k,1,j),erij(1))
+ vrzg(k,3)=scalar(uzgrad(1,k,2,j),erij(1))
+ enddo
+C Compute radial contributions to the gradient
+ facr=-3.0d0*rrmij
+ a22der=a22*facr
+ a23der=a23*facr
+ a32der=a32*facr
+ a33der=a33*facr
+ agg(1,1)=a22der*xj
+ agg(2,1)=a22der*yj
+ agg(3,1)=a22der*zj
+ agg(1,2)=a23der*xj
+ agg(2,2)=a23der*yj
+ agg(3,2)=a23der*zj
+ agg(1,3)=a32der*xj
+ agg(2,3)=a32der*yj
+ agg(3,3)=a32der*zj
+ agg(1,4)=a33der*xj
+ agg(2,4)=a33der*yj
+ agg(3,4)=a33der*zj
+C Add the contributions coming from er
+ fac3=-3.0d0*fac
+ do k=1,3
+ agg(k,1)=agg(k,1)+fac3*(uryg(k,1)*vry+vryg(k,1)*ury)
+ agg(k,2)=agg(k,2)+fac3*(uryg(k,1)*vrz+vrzg(k,1)*ury)
+ agg(k,3)=agg(k,3)+fac3*(urzg(k,1)*vry+vryg(k,1)*urz)
+ agg(k,4)=agg(k,4)+fac3*(urzg(k,1)*vrz+vrzg(k,1)*urz)
+ enddo
+ do k=1,3
+C Derivatives in DC(i)
+cgrad ghalf1=0.5d0*agg(k,1)
+cgrad ghalf2=0.5d0*agg(k,2)
+cgrad ghalf3=0.5d0*agg(k,3)
+cgrad ghalf4=0.5d0*agg(k,4)
+ aggi(k,1)=fac*(scalar(uygrad(1,k,1,i),uy(1,j))
+ & -3.0d0*uryg(k,2)*vry)!+ghalf1
+ aggi(k,2)=fac*(scalar(uygrad(1,k,1,i),uz(1,j))
+ & -3.0d0*uryg(k,2)*vrz)!+ghalf2
+ aggi(k,3)=fac*(scalar(uzgrad(1,k,1,i),uy(1,j))
+ & -3.0d0*urzg(k,2)*vry)!+ghalf3
+ aggi(k,4)=fac*(scalar(uzgrad(1,k,1,i),uz(1,j))
+ & -3.0d0*urzg(k,2)*vrz)!+ghalf4
+C Derivatives in DC(i+1)
+ aggi1(k,1)=fac*(scalar(uygrad(1,k,2,i),uy(1,j))
+ & -3.0d0*uryg(k,3)*vry)!+agg(k,1)
+ aggi1(k,2)=fac*(scalar(uygrad(1,k,2,i),uz(1,j))
+ & -3.0d0*uryg(k,3)*vrz)!+agg(k,2)
+ aggi1(k,3)=fac*(scalar(uzgrad(1,k,2,i),uy(1,j))
+ & -3.0d0*urzg(k,3)*vry)!+agg(k,3)
+ aggi1(k,4)=fac*(scalar(uzgrad(1,k,2,i),uz(1,j))
+ & -3.0d0*urzg(k,3)*vrz)!+agg(k,4)
+C Derivatives in DC(j)
+ aggj(k,1)=fac*(scalar(uygrad(1,k,1,j),uy(1,i))
+ & -3.0d0*vryg(k,2)*ury)!+ghalf1
+ aggj(k,2)=fac*(scalar(uzgrad(1,k,1,j),uy(1,i))
+ & -3.0d0*vrzg(k,2)*ury)!+ghalf2
+ aggj(k,3)=fac*(scalar(uygrad(1,k,1,j),uz(1,i))
+ & -3.0d0*vryg(k,2)*urz)!+ghalf3
+ aggj(k,4)=fac*(scalar(uzgrad(1,k,1,j),uz(1,i))
+ & -3.0d0*vrzg(k,2)*urz)!+ghalf4
+C Derivatives in DC(j+1) or DC(nres-1)
+ aggj1(k,1)=fac*(scalar(uygrad(1,k,2,j),uy(1,i))
+ & -3.0d0*vryg(k,3)*ury)
+ aggj1(k,2)=fac*(scalar(uzgrad(1,k,2,j),uy(1,i))
+ & -3.0d0*vrzg(k,3)*ury)
+ aggj1(k,3)=fac*(scalar(uygrad(1,k,2,j),uz(1,i))
+ & -3.0d0*vryg(k,3)*urz)
+ aggj1(k,4)=fac*(scalar(uzgrad(1,k,2,j),uz(1,i))
+ & -3.0d0*vrzg(k,3)*urz)
+cgrad if (j.eq.nres-1 .and. i.lt.j-2) then
+cgrad do l=1,4
+cgrad aggj1(k,l)=aggj1(k,l)+agg(k,l)
+cgrad enddo
+cgrad endif
+ enddo
+ endif ! calc_grad
+ acipa(1,1)=a22
+ acipa(1,2)=a23
+ acipa(2,1)=a32
+ acipa(2,2)=a33
+ a22=-a22
+ a23=-a23
+ if (calc_grad) then
+ do l=1,2
+ do k=1,3
+ agg(k,l)=-agg(k,l)
+ aggi(k,l)=-aggi(k,l)
+ aggi1(k,l)=-aggi1(k,l)
+ aggj(k,l)=-aggj(k,l)
+ aggj1(k,l)=-aggj1(k,l)
+ enddo
+ enddo
+ endif ! calc_grad
+ if (j.lt.nres-1) then
+ a22=-a22
+ a32=-a32
+ do l=1,3,2
+ do k=1,3
+ agg(k,l)=-agg(k,l)
+ aggi(k,l)=-aggi(k,l)
+ aggi1(k,l)=-aggi1(k,l)
+ aggj(k,l)=-aggj(k,l)
+ aggj1(k,l)=-aggj1(k,l)
+ enddo
+ enddo
+ else
+ a22=-a22
+ a23=-a23
+ a32=-a32
+ a33=-a33
+ do l=1,4
+ do k=1,3
+ agg(k,l)=-agg(k,l)
+ aggi(k,l)=-aggi(k,l)
+ aggi1(k,l)=-aggi1(k,l)
+ aggj(k,l)=-aggj(k,l)
+ aggj1(k,l)=-aggj1(k,l)
+ enddo
+ enddo
+ endif
+ ENDIF ! WCORR
+ IF (wel_loc.gt.0.0d0) THEN
+C Contribution to the local-electrostatic energy coming from the i-j pair
+ eel_loc_ij=a22*muij(1)+a23*muij(2)+a32*muij(3)
+ & +a33*muij(4)
+#ifdef DEBUG
+ write (iout,*) "muij",muij," a22",a22," a23",a23," a32",a32,
+ & " a33",a33
+ write (iout,*) "ij",i,j," eel_loc_ij",eel_loc_ij,
+ & " wel_loc",wel_loc
+#endif
+ if (shield_mode.eq.0) then
+ fac_shield(i)=1.0
+ fac_shield(j)=1.0
+C else
+C fac_shield(i)=0.4
+C fac_shield(j)=0.6
+ endif
+ eel_loc_ij=eel_loc_ij
+ & *fac_shield(i)*fac_shield(j)
+ if (energy_dec) write (iout,'(a6,2i5,0pf7.3)')
+ & 'eelloc',i,j,eel_loc_ij
+c if (eel_loc_ij.ne.0)
+c & write (iout,'(a4,2i4,8f9.5)')'chuj',
+c & i,j,a22,muij(1),a23,muij(2),a32,muij(3),a33,muij(4)
+
+ eel_loc=eel_loc+eel_loc_ij
+C Now derivative over eel_loc
+ if (calc_grad) then
+ if ((fac_shield(i).gt.0).and.(fac_shield(j).gt.0).and.
+ & (shield_mode.gt.0)) then
+C print *,i,j
+
+ do ilist=1,ishield_list(i)
+ iresshield=shield_list(ilist,i)
+ do k=1,3
+ rlocshield=grad_shield_side(k,ilist,i)*eel_loc_ij
+ & /fac_shield(i)
+C & *2.0
+ gshieldx_ll(k,iresshield)=gshieldx_ll(k,iresshield)+
+ & rlocshield
+ & +grad_shield_loc(k,ilist,i)*eel_loc_ij/fac_shield(i)
+ gshieldc_ll(k,iresshield-1)=gshieldc_ll(k,iresshield-1)
+ & +rlocshield
+ enddo
+ enddo
+ do ilist=1,ishield_list(j)
+ iresshield=shield_list(ilist,j)
+ do k=1,3
+ rlocshield=grad_shield_side(k,ilist,j)*eel_loc_ij
+ & /fac_shield(j)
+C & *2.0
+ gshieldx_ll(k,iresshield)=gshieldx_ll(k,iresshield)+
+ & rlocshield
+ & +grad_shield_loc(k,ilist,j)*eel_loc_ij/fac_shield(j)
+ gshieldc_ll(k,iresshield-1)=gshieldc_ll(k,iresshield-1)
+ & +rlocshield
+
+ enddo
+ enddo
+
+ do k=1,3
+ gshieldc_ll(k,i)=gshieldc_ll(k,i)+
+ & grad_shield(k,i)*eel_loc_ij/fac_shield(i)
+ gshieldc_ll(k,j)=gshieldc_ll(k,j)+
+ & grad_shield(k,j)*eel_loc_ij/fac_shield(j)
+ gshieldc_ll(k,i-1)=gshieldc_ll(k,i-1)+
+ & grad_shield(k,i)*eel_loc_ij/fac_shield(i)
+ gshieldc_ll(k,j-1)=gshieldc_ll(k,j-1)+
+ & grad_shield(k,j)*eel_loc_ij/fac_shield(j)
+ enddo
+ endif
+
+
+c write (iout,*) 'i',i,' j',j,itype(i),itype(j),
+c & ' eel_loc_ij',eel_loc_ij
+C write(iout,*) 'muije=',i,j,muij(1),muij(2),muij(3),muij(4)
+C Calculate patrial derivative for theta angle
+#ifdef NEWCORR
+ geel_loc_ij=(a22*gmuij1(1)
+ & +a23*gmuij1(2)
+ & +a32*gmuij1(3)
+ & +a33*gmuij1(4))
+ & *fac_shield(i)*fac_shield(j)
+c write(iout,*) "derivative over thatai"
+c write(iout,*) a22*gmuij1(1), a23*gmuij1(2) ,a32*gmuij1(3),
+c & a33*gmuij1(4)
+ gloc(nphi+i,icg)=gloc(nphi+i,icg)+
+ & geel_loc_ij*wel_loc
+c write(iout,*) "derivative over thatai-1"
+c write(iout,*) a22*gmuij2(1), a23*gmuij2(2) ,a32*gmuij2(3),
+c & a33*gmuij2(4)
+ geel_loc_ij=
+ & a22*gmuij2(1)
+ & +a23*gmuij2(2)
+ & +a32*gmuij2(3)
+ & +a33*gmuij2(4)
+ gloc(nphi+i-1,icg)=gloc(nphi+i-1,icg)+
+ & geel_loc_ij*wel_loc
+ & *fac_shield(i)*fac_shield(j)
+
+c Derivative over j residue
+ geel_loc_ji=a22*gmuji1(1)
+ & +a23*gmuji1(2)
+ & +a32*gmuji1(3)
+ & +a33*gmuji1(4)
+c write(iout,*) "derivative over thataj"
+c write(iout,*) a22*gmuji1(1), a23*gmuji1(2) ,a32*gmuji1(3),
+c & a33*gmuji1(4)
+
+ gloc(nphi+j,icg)=gloc(nphi+j,icg)+
+ & geel_loc_ji*wel_loc
+ & *fac_shield(i)*fac_shield(j)
+
+ geel_loc_ji=
+ & +a22*gmuji2(1)
+ & +a23*gmuji2(2)
+ & +a32*gmuji2(3)
+ & +a33*gmuji2(4)
+c write(iout,*) "derivative over thataj-1"
+c write(iout,*) a22*gmuji2(1), a23*gmuji2(2) ,a32*gmuji2(3),
+c & a33*gmuji2(4)
+ gloc(nphi+j-1,icg)=gloc(nphi+j-1,icg)+
+ & geel_loc_ji*wel_loc
+ & *fac_shield(i)*fac_shield(j)
+#endif
+cd write (iout,*) 'i',i,' j',j,' eel_loc_ij',eel_loc_ij
+
+C Partial derivatives in virtual-bond dihedral angles gamma
+ if (i.gt.1)
+ & gel_loc_loc(i-1)=gel_loc_loc(i-1)+
+ & (a22*muder(1,i)*mu(1,j)+a23*muder(1,i)*mu(2,j)
+ & +a32*muder(2,i)*mu(1,j)+a33*muder(2,i)*mu(2,j))
+ & *fac_shield(i)*fac_shield(j)
+
+ gel_loc_loc(j-1)=gel_loc_loc(j-1)+
+ & (a22*mu(1,i)*muder(1,j)+a23*mu(1,i)*muder(2,j)
+ & +a32*mu(2,i)*muder(1,j)+a33*mu(2,i)*muder(2,j))
+ & *fac_shield(i)*fac_shield(j)
+C Derivatives of eello in DC(i+1) thru DC(j-1) or DC(nres-2)
+ do l=1,3
+ ggg(l)=(agg(l,1)*muij(1)+
+ & agg(l,2)*muij(2)+agg(l,3)*muij(3)+agg(l,4)*muij(4))
+ & *fac_shield(i)*fac_shield(j)
+ gel_loc_long(l,j)=gel_loc_long(l,j)+ggg(l)
+ gel_loc_long(l,i)=gel_loc_long(l,i)-ggg(l)
+cgrad ghalf=0.5d0*ggg(l)
+cgrad gel_loc(l,i)=gel_loc(l,i)+ghalf
+cgrad gel_loc(l,j)=gel_loc(l,j)+ghalf
+ enddo
+cgrad do k=i+1,j2
+cgrad do l=1,3
+cgrad gel_loc(l,k)=gel_loc(l,k)+ggg(l)
+cgrad enddo
+cgrad enddo
+C Remaining derivatives of eello
+ do l=1,3
+ gel_loc(l,i)=gel_loc(l,i)+(aggi(l,1)*muij(1)+
+ & aggi(l,2)*muij(2)+aggi(l,3)*muij(3)+aggi(l,4)*muij(4))
+ & *fac_shield(i)*fac_shield(j)
+
+ gel_loc(l,i+1)=gel_loc(l,i+1)+(aggi1(l,1)*muij(1)+
+ & aggi1(l,2)*muij(2)+aggi1(l,3)*muij(3)+aggi1(l,4)*muij(4))
+ & *fac_shield(i)*fac_shield(j)
+
+ gel_loc(l,j)=gel_loc(l,j)+(aggj(l,1)*muij(1)+
+ & aggj(l,2)*muij(2)+aggj(l,3)*muij(3)+aggj(l,4)*muij(4))
+ & *fac_shield(i)*fac_shield(j)
+
+ gel_loc(l,j1)=gel_loc(l,j1)+(aggj1(l,1)*muij(1)+
+ & aggj1(l,2)*muij(2)+aggj1(l,3)*muij(3)+aggj1(l,4)*muij(4))
+ & *fac_shield(i)*fac_shield(j)
+
+ enddo
+ endif ! calc_grad
+ ENDIF
+
+
+C Change 12/26/95 to calculate four-body contributions to H-bonding energy
+c if (j.gt.i+1 .and. num_conti.le.maxconts) then
+ if (wcorr+wcorr4+wcorr5+wcorr6.gt.0.0d0
+ & .and. num_conti.le.maxconts) then
+c write (iout,*) i,j," entered corr"
+C
+C Calculate the contact function. The ith column of the array JCONT will
+C contain the numbers of atoms that make contacts with the atom I (of numbers
+C greater than I). The arrays FACONT and GACONT will contain the values of
+C the contact function and its derivative.
+c r0ij=1.02D0*rpp(iteli,itelj)
+c r0ij=1.11D0*rpp(iteli,itelj)
+ r0ij=2.20D0*rpp(iteli,itelj)
+c r0ij=1.55D0*rpp(iteli,itelj)
+ call gcont(rij,r0ij,1.0D0,0.2d0*r0ij,fcont,fprimcont)
+ if (fcont.gt.0.0D0) then
+ num_conti=num_conti+1
+ if (num_conti.gt.maxconts) then
+ write (iout,*) 'WARNING - max. # of contacts exceeded;',
+ & ' will skip next contacts for this conf.'
+ else
+ jcont_hb(num_conti,i)=j
+cd write (iout,*) "i",i," j",j," num_conti",num_conti,
+cd & " jcont_hb",jcont_hb(num_conti,i)
+ IF (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or.
+ & wcorr6.gt.0.0d0 .or. wturn6.gt.0.0d0) THEN
+C 9/30/99 (AL) - store components necessary to evaluate higher-order loc-el
+C terms.
+ d_cont(num_conti,i)=rij
+cd write (2,'(3e15.5)') rij,r0ij+0.2d0*r0ij,rij
+C --- Electrostatic-interaction matrix ---
+ a_chuj(1,1,num_conti,i)=a22
+ a_chuj(1,2,num_conti,i)=a23
+ a_chuj(2,1,num_conti,i)=a32
+ a_chuj(2,2,num_conti,i)=a33
+C --- Gradient of rij
+ if (calc_grad) then
+ do kkk=1,3
+ grij_hb_cont(kkk,num_conti,i)=erij(kkk)
+ enddo
+ kkll=0
+ do k=1,2
+ do l=1,2
+ kkll=kkll+1
+ do m=1,3
+ a_chuj_der(k,l,m,1,num_conti,i)=agg(m,kkll)
+ a_chuj_der(k,l,m,2,num_conti,i)=aggi(m,kkll)
+ a_chuj_der(k,l,m,3,num_conti,i)=aggi1(m,kkll)
+ a_chuj_der(k,l,m,4,num_conti,i)=aggj(m,kkll)
+ a_chuj_der(k,l,m,5,num_conti,i)=aggj1(m,kkll)
+ enddo
+ enddo
+ enddo
+ endif ! calc_grad
+ ENDIF
+ IF (wcorr4.eq.0.0d0 .and. wcorr.gt.0.0d0) THEN
+C Calculate contact energies
+ cosa4=4.0D0*cosa
+ wij=cosa-3.0D0*cosb*cosg
+ cosbg1=cosb+cosg
+ cosbg2=cosb-cosg
+c fac3=dsqrt(-ael6i)/r0ij**3
+ fac3=dsqrt(-ael6i)*r3ij
+c ees0pij=dsqrt(4.0D0+cosa4+wij*wij-3.0D0*cosbg1*cosbg1)
+ ees0tmp=4.0D0+cosa4+wij*wij-3.0D0*cosbg1*cosbg1
+ if (ees0tmp.gt.0) then
+ ees0pij=dsqrt(ees0tmp)
+ else
+ ees0pij=0
+ endif
+c ees0mij=dsqrt(4.0D0-cosa4+wij*wij-3.0D0*cosbg2*cosbg2)
+ ees0tmp=4.0D0-cosa4+wij*wij-3.0D0*cosbg2*cosbg2
+ if (ees0tmp.gt.0) then
+ ees0mij=dsqrt(ees0tmp)
+ else
+ ees0mij=0
+ endif
+c ees0mij=0.0D0
+ if (shield_mode.eq.0) then
+ fac_shield(i)=1.0d0
+ fac_shield(j)=1.0d0
+ else
+ ees0plist(num_conti,i)=j
+C fac_shield(i)=0.4d0
+C fac_shield(j)=0.6d0
+ endif
+ ees0p(num_conti,i)=0.5D0*fac3*(ees0pij+ees0mij)
+ & *fac_shield(i)*fac_shield(j)
+ ees0m(num_conti,i)=0.5D0*fac3*(ees0pij-ees0mij)
+ & *fac_shield(i)*fac_shield(j)
+C Diagnostics. Comment out or remove after debugging!
+c ees0p(num_conti,i)=0.5D0*fac3*ees0pij
+c ees0m(num_conti,i)=0.5D0*fac3*ees0mij
+c ees0m(num_conti,i)=0.0D0
+C End diagnostics.
+c write (iout,*) 'i=',i,' j=',j,' rij=',rij,' r0ij=',r0ij,
+c & ' ees0ij=',ees0p(num_conti,i),ees0m(num_conti,i),' fcont=',fcont
+C Angular derivatives of the contact function
+
+ ees0pij1=fac3/ees0pij
+ ees0mij1=fac3/ees0mij
+ fac3p=-3.0D0*fac3*rrmij
+ ees0pijp=0.5D0*fac3p*(ees0pij+ees0mij)
+ ees0mijp=0.5D0*fac3p*(ees0pij-ees0mij)
+c ees0mij1=0.0D0
+ ecosa1= ees0pij1*( 1.0D0+0.5D0*wij)
+ ecosb1=-1.5D0*ees0pij1*(wij*cosg+cosbg1)
+ ecosg1=-1.5D0*ees0pij1*(wij*cosb+cosbg1)
+ ecosa2= ees0mij1*(-1.0D0+0.5D0*wij)
+ ecosb2=-1.5D0*ees0mij1*(wij*cosg+cosbg2)
+ ecosg2=-1.5D0*ees0mij1*(wij*cosb-cosbg2)
+ ecosap=ecosa1+ecosa2
+ ecosbp=ecosb1+ecosb2
+ ecosgp=ecosg1+ecosg2
+ ecosam=ecosa1-ecosa2
+ ecosbm=ecosb1-ecosb2
+ ecosgm=ecosg1-ecosg2
+C Diagnostics
+c ecosap=ecosa1
+c ecosbp=ecosb1
+c ecosgp=ecosg1
+c ecosam=0.0D0
+c ecosbm=0.0D0
+c ecosgm=0.0D0
+C End diagnostics
+ facont_hb(num_conti,i)=fcont
+
+ if (calc_grad) then
+ fprimcont=fprimcont/rij
+cd facont_hb(num_conti,i)=1.0D0
+C Following line is for diagnostics.
+cd fprimcont=0.0D0
+ do k=1,3
+ dcosb(k)=rmij*(dc_norm(k,i)-erij(k)*cosb)
+ dcosg(k)=rmij*(dc_norm(k,j)-erij(k)*cosg)
+ enddo
+ do k=1,3
+ gggp(k)=ecosbp*dcosb(k)+ecosgp*dcosg(k)
+ gggm(k)=ecosbm*dcosb(k)+ecosgm*dcosg(k)
+ enddo
+ gggp(1)=gggp(1)+ees0pijp*xj
+ gggp(2)=gggp(2)+ees0pijp*yj
+ gggp(3)=gggp(3)+ees0pijp*zj
+ gggm(1)=gggm(1)+ees0mijp*xj
+ gggm(2)=gggm(2)+ees0mijp*yj
+ gggm(3)=gggm(3)+ees0mijp*zj
+C Derivatives due to the contact function
+ gacont_hbr(1,num_conti,i)=fprimcont*xj
+ gacont_hbr(2,num_conti,i)=fprimcont*yj
+ gacont_hbr(3,num_conti,i)=fprimcont*zj
+ do k=1,3
+c
+c 10/24/08 cgrad and ! comments indicate the parts of the code removed
+c following the change of gradient-summation algorithm.
+c
+cgrad ghalfp=0.5D0*gggp(k)
+cgrad ghalfm=0.5D0*gggm(k)
+ gacontp_hb1(k,num_conti,i)=!ghalfp
+ & +(ecosap*(dc_norm(k,j)-cosa*dc_norm(k,i))
+ & + ecosbp*(erij(k)-cosb*dc_norm(k,i)))*vbld_inv(i+1)
+ & *fac_shield(i)*fac_shield(j)
+
+ gacontp_hb2(k,num_conti,i)=!ghalfp
+ & +(ecosap*(dc_norm(k,i)-cosa*dc_norm(k,j))
+ & + ecosgp*(erij(k)-cosg*dc_norm(k,j)))*vbld_inv(j+1)
+ & *fac_shield(i)*fac_shield(j)
+
+ gacontp_hb3(k,num_conti,i)=gggp(k)
+ & *fac_shield(i)*fac_shield(j)
+
+ gacontm_hb1(k,num_conti,i)=!ghalfm
+ & +(ecosam*(dc_norm(k,j)-cosa*dc_norm(k,i))
+ & + ecosbm*(erij(k)-cosb*dc_norm(k,i)))*vbld_inv(i+1)
+ & *fac_shield(i)*fac_shield(j)
+
+ gacontm_hb2(k,num_conti,i)=!ghalfm
+ & +(ecosam*(dc_norm(k,i)-cosa*dc_norm(k,j))
+ & + ecosgm*(erij(k)-cosg*dc_norm(k,j)))*vbld_inv(j+1)
+ & *fac_shield(i)*fac_shield(j)
+
+ gacontm_hb3(k,num_conti,i)=gggm(k)
+ & *fac_shield(i)*fac_shield(j)
+
+ enddo
+C Diagnostics. Comment out or remove after debugging!
+cdiag do k=1,3
+cdiag gacontp_hb1(k,num_conti,i)=0.0D0
+cdiag gacontp_hb2(k,num_conti,i)=0.0D0
+cdiag gacontp_hb3(k,num_conti,i)=0.0D0
+cdiag gacontm_hb1(k,num_conti,i)=0.0D0
+cdiag gacontm_hb2(k,num_conti,i)=0.0D0
+cdiag gacontm_hb3(k,num_conti,i)=0.0D0
+cdiag enddo
+
+ endif ! calc_grad
+
+ ENDIF ! wcorr
+ endif ! num_conti.le.maxconts
+ endif ! fcont.gt.0
+ endif ! j.gt.i+1
+ if (calc_grad) then
+ if (wturn3.gt.0.0d0 .or. wturn4.gt.0.0d0) then
+ do k=1,4
+ do l=1,3
+ ghalf=0.5d0*agg(l,k)
+ aggi(l,k)=aggi(l,k)+ghalf
+ aggi1(l,k)=aggi1(l,k)+agg(l,k)
+ aggj(l,k)=aggj(l,k)+ghalf
+ enddo
+ enddo
+ if (j.eq.nres-1 .and. i.lt.j-2) then
+ do k=1,4
+ do l=1,3
+ aggj1(l,k)=aggj1(l,k)+agg(l,k)
+ enddo
+ enddo
+ endif
+ endif
+ endif ! calc_grad
+c t_eelecij=t_eelecij+MPI_Wtime()-time00
+ return
+ end
+C-----------------------------------------------------------------------------
+ subroutine eturn3(i,eello_turn3)
+C Third- and fourth-order contributions from turns
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.GEO'
+ include 'COMMON.VAR'
+ include 'COMMON.LOCAL'
+ include 'COMMON.CHAIN'
+ include 'COMMON.DERIV'
+ include 'COMMON.INTERACT'
+ include 'COMMON.CONTACTS'
+ include 'COMMON.TORSION'
+ include 'COMMON.VECTORS'
+ include 'COMMON.FFIELD'
+ include 'COMMON.CONTROL'
+ include 'COMMON.SHIELD'
+ dimension ggg(3)
+ double precision auxmat(2,2),auxmat1(2,2),auxmat2(2,2),pizda(2,2),
+ & e1t(2,2),e2t(2,2),e3t(2,2),e1tder(2,2),e2tder(2,2),e3tder(2,2),
+ & e1a(2,2),ae3(2,2),ae3e2(2,2),auxvec(2),auxvec1(2),gpizda1(2,2),
+ & gpizda2(2,2),auxgmat1(2,2),auxgmatt1(2,2),
+ & auxgmat2(2,2),auxgmatt2(2,2)
+ double precision agg(3,4),aggi(3,4),aggi1(3,4),
+ & aggj(3,4),aggj1(3,4),a_temp(2,2),auxmat3(2,2)
+ common /locel/ a_temp,agg,aggi,aggi1,aggj,aggj1,a22,a23,a32,a33,
+ & dxi,dyi,dzi,dx_normi,dy_normi,dz_normi,xmedi,ymedi,zmedi,
+ & num_conti,j1,j2
+ j=i+2
+c write (iout,*) "eturn3",i,j,j1,j2
+ a_temp(1,1)=a22
+ a_temp(1,2)=a23
+ a_temp(2,1)=a32
+ a_temp(2,2)=a33
+CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
+C
+C Third-order contributions
+C
+C (i+2)o----(i+3)
+C | |
+C | |
+C (i+1)o----i
+C
+CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
+cd call checkint_turn3(i,a_temp,eello_turn3_num)
+ call matmat2(EUg(1,1,i+1),EUg(1,1,i+2),auxmat(1,1))
+c auxalary matices for theta gradient
+c auxalary matrix for i+1 and constant i+2
+ call matmat2(gtEUg(1,1,i+1),EUg(1,1,i+2),auxgmat1(1,1))
+c auxalary matrix for i+2 and constant i+1
+ call matmat2(EUg(1,1,i+1),gtEUg(1,1,i+2),auxgmat2(1,1))
+ call transpose2(auxmat(1,1),auxmat1(1,1))
+ call transpose2(auxgmat1(1,1),auxgmatt1(1,1))
+ call transpose2(auxgmat2(1,1),auxgmatt2(1,1))
+ call matmat2(a_temp(1,1),auxmat1(1,1),pizda(1,1))
+ call matmat2(a_temp(1,1),auxgmatt1(1,1),gpizda1(1,1))
+ call matmat2(a_temp(1,1),auxgmatt2(1,1),gpizda2(1,1))
+ if (shield_mode.eq.0) then
+ fac_shield(i)=1.0
+ fac_shield(j)=1.0
+C else
+C fac_shield(i)=0.4
+C fac_shield(j)=0.6
+ endif
+ eello_turn3=eello_turn3+0.5d0*(pizda(1,1)+pizda(2,2))
+ & *fac_shield(i)*fac_shield(j)
+ eello_t3=0.5d0*(pizda(1,1)+pizda(2,2))
+ & *fac_shield(i)*fac_shield(j)
+ if (energy_dec) write (iout,'(6heturn3,2i5,0pf7.3)') i,i+2,
+ & eello_t3
+ if (calc_grad) then
+C#ifdef NEWCORR
+C Derivatives in theta
+ gloc(nphi+i,icg)=gloc(nphi+i,icg)
+ & +0.5d0*(gpizda1(1,1)+gpizda1(2,2))*wturn3
+ & *fac_shield(i)*fac_shield(j)
+ gloc(nphi+i+1,icg)=gloc(nphi+i+1,icg)
+ & +0.5d0*(gpizda2(1,1)+gpizda2(2,2))*wturn3
+ & *fac_shield(i)*fac_shield(j)
+C#endif
+
+C Derivatives in shield mode
+ if ((fac_shield(i).gt.0).and.(fac_shield(j).gt.0).and.
+ & (shield_mode.gt.0)) then
+C print *,i,j
+
+ do ilist=1,ishield_list(i)
+ iresshield=shield_list(ilist,i)
+ do k=1,3
+ rlocshield=grad_shield_side(k,ilist,i)*eello_t3/fac_shield(i)
+C & *2.0
+ gshieldx_t3(k,iresshield)=gshieldx_t3(k,iresshield)+
+ & rlocshield
+ & +grad_shield_loc(k,ilist,i)*eello_t3/fac_shield(i)
+ gshieldc_t3(k,iresshield-1)=gshieldc_t3(k,iresshield-1)
+ & +rlocshield
+ enddo
+ enddo
+ do ilist=1,ishield_list(j)
+ iresshield=shield_list(ilist,j)
+ do k=1,3
+ rlocshield=grad_shield_side(k,ilist,j)*eello_t3/fac_shield(j)
+C & *2.0
+ gshieldx_t3(k,iresshield)=gshieldx_t3(k,iresshield)+
+ & rlocshield
+ & +grad_shield_loc(k,ilist,j)*eello_t3/fac_shield(j)
+ gshieldc_t3(k,iresshield-1)=gshieldc_t3(k,iresshield-1)
+ & +rlocshield
+
+ enddo
+ enddo
+
+ do k=1,3
+ gshieldc_t3(k,i)=gshieldc_t3(k,i)+
+ & grad_shield(k,i)*eello_t3/fac_shield(i)
+ gshieldc_t3(k,j)=gshieldc_t3(k,j)+
+ & grad_shield(k,j)*eello_t3/fac_shield(j)
+ gshieldc_t3(k,i-1)=gshieldc_t3(k,i-1)+
+ & grad_shield(k,i)*eello_t3/fac_shield(i)
+ gshieldc_t3(k,j-1)=gshieldc_t3(k,j-1)+
+ & grad_shield(k,j)*eello_t3/fac_shield(j)
+ enddo
+ endif
+
+C if (energy_dec) write (iout,'(a6,2i5,0pf7.3)')
+cd write (2,*) 'i,',i,' j',j,'eello_turn3',
+cd & 0.5d0*(pizda(1,1)+pizda(2,2)),
+cd & ' eello_turn3_num',4*eello_turn3_num
+C Derivatives in gamma(i)
+ call matmat2(EUgder(1,1,i+1),EUg(1,1,i+2),auxmat2(1,1))
+ call transpose2(auxmat2(1,1),auxmat3(1,1))
+ call matmat2(a_temp(1,1),auxmat3(1,1),pizda(1,1))
+ gel_loc_turn3(i)=gel_loc_turn3(i)+0.5d0*(pizda(1,1)+pizda(2,2))
+ & *fac_shield(i)*fac_shield(j)
+C Derivatives in gamma(i+1)
+ call matmat2(EUg(1,1,i+1),EUgder(1,1,i+2),auxmat2(1,1))
+ call transpose2(auxmat2(1,1),auxmat3(1,1))
+ call matmat2(a_temp(1,1),auxmat3(1,1),pizda(1,1))
+ gel_loc_turn3(i+1)=gel_loc_turn3(i+1)
+ & +0.5d0*(pizda(1,1)+pizda(2,2))
+ & *fac_shield(i)*fac_shield(j)
+C Cartesian derivatives
+ do l=1,3
+c ghalf1=0.5d0*agg(l,1)
+c ghalf2=0.5d0*agg(l,2)
+c ghalf3=0.5d0*agg(l,3)
+c ghalf4=0.5d0*agg(l,4)
+ a_temp(1,1)=aggi(l,1)!+ghalf1
+ a_temp(1,2)=aggi(l,2)!+ghalf2
+ a_temp(2,1)=aggi(l,3)!+ghalf3
+ a_temp(2,2)=aggi(l,4)!+ghalf4
+ call matmat2(a_temp(1,1),auxmat1(1,1),pizda(1,1))
+ gcorr3_turn(l,i)=gcorr3_turn(l,i)
+ & +0.5d0*(pizda(1,1)+pizda(2,2))
+ & *fac_shield(i)*fac_shield(j)
+
+ a_temp(1,1)=aggi1(l,1)!+agg(l,1)
+ a_temp(1,2)=aggi1(l,2)!+agg(l,2)
+ a_temp(2,1)=aggi1(l,3)!+agg(l,3)
+ a_temp(2,2)=aggi1(l,4)!+agg(l,4)
+ call matmat2(a_temp(1,1),auxmat1(1,1),pizda(1,1))
+ gcorr3_turn(l,i+1)=gcorr3_turn(l,i+1)
+ & +0.5d0*(pizda(1,1)+pizda(2,2))
+ & *fac_shield(i)*fac_shield(j)
+ a_temp(1,1)=aggj(l,1)!+ghalf1
+ a_temp(1,2)=aggj(l,2)!+ghalf2
+ a_temp(2,1)=aggj(l,3)!+ghalf3
+ a_temp(2,2)=aggj(l,4)!+ghalf4
+ call matmat2(a_temp(1,1),auxmat1(1,1),pizda(1,1))
+ gcorr3_turn(l,j)=gcorr3_turn(l,j)
+ & +0.5d0*(pizda(1,1)+pizda(2,2))
+ & *fac_shield(i)*fac_shield(j)
+ a_temp(1,1)=aggj1(l,1)
+ a_temp(1,2)=aggj1(l,2)
+ a_temp(2,1)=aggj1(l,3)
+ a_temp(2,2)=aggj1(l,4)
+ call matmat2(a_temp(1,1),auxmat1(1,1),pizda(1,1))
+ gcorr3_turn(l,j1)=gcorr3_turn(l,j1)
+ & +0.5d0*(pizda(1,1)+pizda(2,2))
+ & *fac_shield(i)*fac_shield(j)
+ enddo
+
+ endif ! calc_grad
+
+ return
+ end
+C-------------------------------------------------------------------------------
+ subroutine eturn4(i,eello_turn4)
+C Third- and fourth-order contributions from turns
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.GEO'
+ include 'COMMON.VAR'
+ include 'COMMON.LOCAL'
+ include 'COMMON.CHAIN'
+ include 'COMMON.DERIV'
+ include 'COMMON.INTERACT'
+ include 'COMMON.CONTACTS'
+ include 'COMMON.TORSION'
+ include 'COMMON.VECTORS'
+ include 'COMMON.FFIELD'
+ include 'COMMON.CONTROL'
+ include 'COMMON.SHIELD'
+ dimension ggg(3)
+ double precision auxmat(2,2),auxmat1(2,2),auxmat2(2,2),pizda(2,2),
+ & e1t(2,2),e2t(2,2),e3t(2,2),e1tder(2,2),e2tder(2,2),e3tder(2,2),
+ & e1a(2,2),ae3(2,2),ae3e2(2,2),auxvec(2),auxvec1(2),auxgvec(2),
+ & auxgEvec1(2),auxgEvec2(2),auxgEvec3(2),
+ & gte1t(2,2),gte2t(2,2),gte3t(2,2),
+ & gte1a(2,2),gtae3(2,2),gtae3e2(2,2), ae3gte2(2,2),
+ & gtEpizda1(2,2),gtEpizda2(2,2),gtEpizda3(2,2)
+ double precision agg(3,4),aggi(3,4),aggi1(3,4),
+ & aggj(3,4),aggj1(3,4),a_temp(2,2),auxmat3(2,2)
+ common /locel/ a_temp,agg,aggi,aggi1,aggj,aggj1,a22,a23,a32,a33,
+ & dxi,dyi,dzi,dx_normi,dy_normi,dz_normi,xmedi,ymedi,zmedi,
+ & num_conti,j1,j2
+ j=i+3
+CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
+C
+C Fourth-order contributions
+C
+C (i+3)o----(i+4)
+C / |
+C (i+2)o |
+C \ |
+C (i+1)o----i
+C
+CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
+cd call checkint_turn4(i,a_temp,eello_turn4_num)
+c write (iout,*) "eturn4 i",i," j",j," j1",j1," j2",j2
+c write(iout,*)"WCHODZE W PROGRAM"
+ a_temp(1,1)=a22
+ a_temp(1,2)=a23
+ a_temp(2,1)=a32
+ a_temp(2,2)=a33
+ iti1=itype2loc(itype(i+1))
+ iti2=itype2loc(itype(i+2))
+ iti3=itype2loc(itype(i+3))
+c write(iout,*) "iti1",iti1," iti2",iti2," iti3",iti3
+ call transpose2(EUg(1,1,i+1),e1t(1,1))
+ call transpose2(Eug(1,1,i+2),e2t(1,1))
+ call transpose2(Eug(1,1,i+3),e3t(1,1))
+C Ematrix derivative in theta
+ call transpose2(gtEUg(1,1,i+1),gte1t(1,1))
+ call transpose2(gtEug(1,1,i+2),gte2t(1,1))
+ call transpose2(gtEug(1,1,i+3),gte3t(1,1))
+ call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
+c eta1 in derivative theta
+ call matmat2(gte1t(1,1),a_temp(1,1),gte1a(1,1))
+ call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
+c auxgvec is derivative of Ub2 so i+3 theta
+ call matvec2(e1a(1,1),gUb2(1,i+3),auxgvec(1))
+c auxalary matrix of E i+1
+ call matvec2(gte1a(1,1),Ub2(1,i+3),auxgEvec1(1))
+c s1=0.0
+c gs1=0.0
+ s1=scalar2(b1(1,i+2),auxvec(1))
+c derivative of theta i+2 with constant i+3
+ gs23=scalar2(gtb1(1,i+2),auxvec(1))
+c derivative of theta i+2 with constant i+2
+ gs32=scalar2(b1(1,i+2),auxgvec(1))
+c derivative of E matix in theta of i+1
+ gsE13=scalar2(b1(1,i+2),auxgEvec1(1))
+
+ call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
+c ea31 in derivative theta
+ call matmat2(a_temp(1,1),gte3t(1,1),gtae3(1,1))
+ call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
+c auxilary matrix auxgvec of Ub2 with constant E matirx
+ call matvec2(ae3(1,1),gUb2(1,i+2),auxgvec(1))
+c auxilary matrix auxgEvec1 of E matix with Ub2 constant
+ call matvec2(gtae3(1,1),Ub2(1,i+2),auxgEvec3(1))
+
+c s2=0.0
+c gs2=0.0
+ s2=scalar2(b1(1,i+1),auxvec(1))
+c derivative of theta i+1 with constant i+3
+ gs13=scalar2(gtb1(1,i+1),auxvec(1))
+c derivative of theta i+2 with constant i+1
+ gs21=scalar2(b1(1,i+1),auxgvec(1))
+c derivative of theta i+3 with constant i+1
+ gsE31=scalar2(b1(1,i+1),auxgEvec3(1))
+c write(iout,*) gs1,gs2,'i=',i,auxgvec(1),gUb2(1,i+2),gtb1(1,i+2),
+c & gtb1(1,i+1)
+ call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
+c two derivatives over diffetent matrices
+c gtae3e2 is derivative over i+3
+ call matmat2(gtae3(1,1),e2t(1,1),gtae3e2(1,1))
+c ae3gte2 is derivative over i+2
+ call matmat2(ae3(1,1),gte2t(1,1),ae3gte2(1,1))
+ call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
+c three possible derivative over theta E matices
+c i+1
+ call matmat2(ae3e2(1,1),gte1t(1,1),gtEpizda1(1,1))
+c i+2
+ call matmat2(ae3gte2(1,1),e1t(1,1),gtEpizda2(1,1))
+c i+3
+ call matmat2(gtae3e2(1,1),e1t(1,1),gtEpizda3(1,1))
+ s3=0.5d0*(pizda(1,1)+pizda(2,2))
+
+ gsEE1=0.5d0*(gtEpizda1(1,1)+gtEpizda1(2,2))
+ gsEE2=0.5d0*(gtEpizda2(1,1)+gtEpizda2(2,2))
+ gsEE3=0.5d0*(gtEpizda3(1,1)+gtEpizda3(2,2))
+ if (shield_mode.eq.0) then
+ fac_shield(i)=1.0
+ fac_shield(j)=1.0
+C else
+C fac_shield(i)=0.6
+C fac_shield(j)=0.4
+ endif
+ eello_turn4=eello_turn4-(s1+s2+s3)
+ & *fac_shield(i)*fac_shield(j)
+ eello_t4=-(s1+s2+s3)
+ & *fac_shield(i)*fac_shield(j)
+c write(iout,*)'chujOWO', auxvec(1),b1(1,iti2)
+ if (energy_dec) write (iout,'(a6,2i5,0pf7.3,3f7.3)')
+ & 'eturn4',i,j,-(s1+s2+s3),s1,s2,s3
+C Now derivative over shield:
+ if ((fac_shield(i).gt.0).and.(fac_shield(j).gt.0).and.
+ & (shield_mode.gt.0)) then
+C print *,i,j
+
+ do ilist=1,ishield_list(i)
+ iresshield=shield_list(ilist,i)
+ do k=1,3
+ rlocshield=grad_shield_side(k,ilist,i)*eello_t4/fac_shield(i)
+C & *2.0
+ gshieldx_t4(k,iresshield)=gshieldx_t4(k,iresshield)+
+ & rlocshield
+ & +grad_shield_loc(k,ilist,i)*eello_t4/fac_shield(i)
+ gshieldc_t4(k,iresshield-1)=gshieldc_t4(k,iresshield-1)
+ & +rlocshield
+ enddo
+ enddo
+ do ilist=1,ishield_list(j)
+ iresshield=shield_list(ilist,j)
+ do k=1,3
+ rlocshield=grad_shield_side(k,ilist,j)*eello_t4/fac_shield(j)
+C & *2.0
+ gshieldx_t4(k,iresshield)=gshieldx_t4(k,iresshield)+
+ & rlocshield
+ & +grad_shield_loc(k,ilist,j)*eello_t4/fac_shield(j)
+ gshieldc_t4(k,iresshield-1)=gshieldc_t4(k,iresshield-1)
+ & +rlocshield
+
+ enddo
+ enddo
+
+ do k=1,3
+ gshieldc_t4(k,i)=gshieldc_t4(k,i)+
+ & grad_shield(k,i)*eello_t4/fac_shield(i)
+ gshieldc_t4(k,j)=gshieldc_t4(k,j)+
+ & grad_shield(k,j)*eello_t4/fac_shield(j)
+ gshieldc_t4(k,i-1)=gshieldc_t4(k,i-1)+
+ & grad_shield(k,i)*eello_t4/fac_shield(i)
+ gshieldc_t4(k,j-1)=gshieldc_t4(k,j-1)+
+ & grad_shield(k,j)*eello_t4/fac_shield(j)
+ enddo
+ endif
+cd write (2,*) 'i,',i,' j',j,'eello_turn4',-(s1+s2+s3),
+cd & ' eello_turn4_num',8*eello_turn4_num
+#ifdef NEWCORR
+ gloc(nphi+i,icg)=gloc(nphi+i,icg)
+ & -(gs13+gsE13+gsEE1)*wturn4
+ & *fac_shield(i)*fac_shield(j)
+ gloc(nphi+i+1,icg)= gloc(nphi+i+1,icg)
+ & -(gs23+gs21+gsEE2)*wturn4
+ & *fac_shield(i)*fac_shield(j)
+
+ gloc(nphi+i+2,icg)= gloc(nphi+i+2,icg)
+ & -(gs32+gsE31+gsEE3)*wturn4
+ & *fac_shield(i)*fac_shield(j)
+
+c gloc(nphi+i+1,icg)=gloc(nphi+i+1,icg)-
+c & gs2
+#endif
+ if (energy_dec) write (iout,'(a6,2i5,0pf7.3)')
+ & 'eturn4',i,j,-(s1+s2+s3)
+c write (iout,*) 'i,',i,' j',j,'eello_turn4',-(s1+s2+s3),
+c & ' eello_turn4_num',8*eello_turn4_num
+C Derivatives in gamma(i)
+ call transpose2(EUgder(1,1,i+1),e1tder(1,1))
+ call matmat2(e1tder(1,1),a_temp(1,1),auxmat(1,1))
+ call matvec2(auxmat(1,1),Ub2(1,i+3),auxvec(1))
+ s1=scalar2(b1(1,i+2),auxvec(1))
+ call matmat2(ae3e2(1,1),e1tder(1,1),pizda(1,1))
+ s3=0.5d0*(pizda(1,1)+pizda(2,2))
+ gel_loc_turn4(i)=gel_loc_turn4(i)-(s1+s3)
+ & *fac_shield(i)*fac_shield(j)
+C Derivatives in gamma(i+1)
+ call transpose2(EUgder(1,1,i+2),e2tder(1,1))
+ call matvec2(ae3(1,1),Ub2der(1,i+2),auxvec(1))
+ s2=scalar2(b1(1,i+1),auxvec(1))
+ call matmat2(ae3(1,1),e2tder(1,1),auxmat(1,1))
+ call matmat2(auxmat(1,1),e1t(1,1),pizda(1,1))
+ s3=0.5d0*(pizda(1,1)+pizda(2,2))
+ gel_loc_turn4(i+1)=gel_loc_turn4(i+1)-(s2+s3)
+ & *fac_shield(i)*fac_shield(j)
+C Derivatives in gamma(i+2)
+ call transpose2(EUgder(1,1,i+3),e3tder(1,1))
+ call matvec2(e1a(1,1),Ub2der(1,i+3),auxvec(1))
+ s1=scalar2(b1(1,i+2),auxvec(1))
+ call matmat2(a_temp(1,1),e3tder(1,1),auxmat(1,1))
+ call matvec2(auxmat(1,1),Ub2(1,i+2),auxvec(1))
+ s2=scalar2(b1(1,i+1),auxvec(1))
+ call matmat2(auxmat(1,1),e2t(1,1),auxmat3(1,1))
+ call matmat2(auxmat3(1,1),e1t(1,1),pizda(1,1))
+ s3=0.5d0*(pizda(1,1)+pizda(2,2))
+ gel_loc_turn4(i+2)=gel_loc_turn4(i+2)-(s1+s2+s3)
+ & *fac_shield(i)*fac_shield(j)
+ if (calc_grad) then
+C Cartesian derivatives
+C Derivatives of this turn contributions in DC(i+2)
+ if (j.lt.nres-1) then
+ do l=1,3
+ a_temp(1,1)=agg(l,1)
+ a_temp(1,2)=agg(l,2)
+ a_temp(2,1)=agg(l,3)
+ a_temp(2,2)=agg(l,4)
+ call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
+ call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
+ s1=scalar2(b1(1,i+2),auxvec(1))
+ call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
+ call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
+ s2=scalar2(b1(1,i+1),auxvec(1))
+ call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
+ call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
+ s3=0.5d0*(pizda(1,1)+pizda(2,2))
+ ggg(l)=-(s1+s2+s3)
+ gcorr4_turn(l,i+2)=gcorr4_turn(l,i+2)-(s1+s2+s3)
+ & *fac_shield(i)*fac_shield(j)
+ enddo
+ endif
+C Remaining derivatives of this turn contribution
+ do l=1,3
+ a_temp(1,1)=aggi(l,1)
+ a_temp(1,2)=aggi(l,2)
+ a_temp(2,1)=aggi(l,3)
+ a_temp(2,2)=aggi(l,4)
+ call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
+ call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
+ s1=scalar2(b1(1,i+2),auxvec(1))
+ call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
+ call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
+ s2=scalar2(b1(1,i+1),auxvec(1))
+ call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
+ call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
+ s3=0.5d0*(pizda(1,1)+pizda(2,2))
+ gcorr4_turn(l,i)=gcorr4_turn(l,i)-(s1+s2+s3)
+ & *fac_shield(i)*fac_shield(j)
+ a_temp(1,1)=aggi1(l,1)
+ a_temp(1,2)=aggi1(l,2)
+ a_temp(2,1)=aggi1(l,3)
+ a_temp(2,2)=aggi1(l,4)
+ call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
+ call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
+ s1=scalar2(b1(1,i+2),auxvec(1))
+ call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
+ call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
+ s2=scalar2(b1(1,i+1),auxvec(1))
+ call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
+ call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
+ s3=0.5d0*(pizda(1,1)+pizda(2,2))
+ gcorr4_turn(l,i+1)=gcorr4_turn(l,i+1)-(s1+s2+s3)
+ & *fac_shield(i)*fac_shield(j)
+ a_temp(1,1)=aggj(l,1)
+ a_temp(1,2)=aggj(l,2)
+ a_temp(2,1)=aggj(l,3)
+ a_temp(2,2)=aggj(l,4)
+ call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
+ call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
+ s1=scalar2(b1(1,i+2),auxvec(1))
+ call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
+ call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
+ s2=scalar2(b1(1,i+1),auxvec(1))
+ call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
+ call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
+ s3=0.5d0*(pizda(1,1)+pizda(2,2))
+ gcorr4_turn(l,j)=gcorr4_turn(l,j)-(s1+s2+s3)
+ & *fac_shield(i)*fac_shield(j)
+ a_temp(1,1)=aggj1(l,1)
+ a_temp(1,2)=aggj1(l,2)
+ a_temp(2,1)=aggj1(l,3)
+ a_temp(2,2)=aggj1(l,4)
+ call matmat2(e1t(1,1),a_temp(1,1),e1a(1,1))
+ call matvec2(e1a(1,1),Ub2(1,i+3),auxvec(1))
+ s1=scalar2(b1(1,i+2),auxvec(1))
+ call matmat2(a_temp(1,1),e3t(1,1),ae3(1,1))
+ call matvec2(ae3(1,1),Ub2(1,i+2),auxvec(1))
+ s2=scalar2(b1(1,i+1),auxvec(1))
+ call matmat2(ae3(1,1),e2t(1,1),ae3e2(1,1))
+ call matmat2(ae3e2(1,1),e1t(1,1),pizda(1,1))
+ s3=0.5d0*(pizda(1,1)+pizda(2,2))
+c write (iout,*) "s1",s1," s2",s2," s3",s3," s1+s2+s3",s1+s2+s3
+ gcorr4_turn(l,j1)=gcorr4_turn(l,j1)-(s1+s2+s3)
+ & *fac_shield(i)*fac_shield(j)
+ enddo
+
+ endif ! calc_grad
+
+ return
+ end
+C-----------------------------------------------------------------------------
+ subroutine vecpr(u,v,w)
+ implicit real*8(a-h,o-z)
+ dimension u(3),v(3),w(3)
+ w(1)=u(2)*v(3)-u(3)*v(2)
+ w(2)=-u(1)*v(3)+u(3)*v(1)
+ w(3)=u(1)*v(2)-u(2)*v(1)
+ return
+ end
+C-----------------------------------------------------------------------------
+ subroutine unormderiv(u,ugrad,unorm,ungrad)
+C This subroutine computes the derivatives of a normalized vector u, given
+C the derivatives computed without normalization conditions, ugrad. Returns
+C ungrad.
+ implicit none
+ double precision u(3),ugrad(3,3),unorm,ungrad(3,3)
+ double precision vec(3)
+ double precision scalar
+ integer i,j
+c write (2,*) 'ugrad',ugrad
+c write (2,*) 'u',u
+ do i=1,3
+ vec(i)=scalar(ugrad(1,i),u(1))
+ enddo
+c write (2,*) 'vec',vec
+ do i=1,3
+ do j=1,3
+ ungrad(j,i)=(ugrad(j,i)-u(j)*vec(i))*unorm
+ enddo
+ enddo
+c write (2,*) 'ungrad',ungrad
+ return
+ end
+C-----------------------------------------------------------------------------
+ subroutine escp(evdw2,evdw2_14)
+C
+C This subroutine calculates the excluded-volume interaction energy between
+C peptide-group centers and side chains and its gradient in virtual-bond and
+C side-chain vectors.
+C
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.GEO'
+ include 'COMMON.VAR'
+ include 'COMMON.LOCAL'
+ include 'COMMON.CHAIN'
+ include 'COMMON.DERIV'
+ include 'COMMON.INTERACT'
+ include 'COMMON.FFIELD'
+ include 'COMMON.IOUNITS'
+ dimension ggg(3)
+ evdw2=0.0D0
+ evdw2_14=0.0d0
+cd print '(a)','Enter ESCP'
+c write (iout,*) 'iatscp_s=',iatscp_s,' iatscp_e=',iatscp_e,
+c & ' scal14',scal14
+ do i=iatscp_s,iatscp_e
+ if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1) cycle
+ iteli=itel(i)
+c write (iout,*) "i",i," iteli",iteli," nscp_gr",nscp_gr(i),
+c & " iscp",(iscpstart(i,j),iscpend(i,j),j=1,nscp_gr(i))
+ if (iteli.eq.0) goto 1225
+ xi=0.5D0*(c(1,i)+c(1,i+1))
+ yi=0.5D0*(c(2,i)+c(2,i+1))
+ zi=0.5D0*(c(3,i)+c(3,i+1))
+C Returning the ith atom to box
+ xi=mod(xi,boxxsize)
+ if (xi.lt.0) xi=xi+boxxsize
+ yi=mod(yi,boxysize)
+ if (yi.lt.0) yi=yi+boxysize
+ zi=mod(zi,boxzsize)
+ if (zi.lt.0) zi=zi+boxzsize
+ do iint=1,nscp_gr(i)
+
+ do j=iscpstart(i,iint),iscpend(i,iint)
+ itypj=iabs(itype(j))
+ if (itypj.eq.ntyp1) cycle
+C Uncomment following three lines for SC-p interactions
+c xj=c(1,nres+j)-xi
+c yj=c(2,nres+j)-yi
+c zj=c(3,nres+j)-zi
+C Uncomment following three lines for Ca-p interactions
+ xj=c(1,j)
+ yj=c(2,j)
+ zj=c(3,j)
+C returning the jth atom to box
+ xj=mod(xj,boxxsize)
+ if (xj.lt.0) xj=xj+boxxsize
+ yj=mod(yj,boxysize)
+ if (yj.lt.0) yj=yj+boxysize
+ zj=mod(zj,boxzsize)
+ if (zj.lt.0) zj=zj+boxzsize
+ dist_init=(xj-xi)**2+(yj-yi)**2+(zj-zi)**2
+ xj_safe=xj
+ yj_safe=yj
+ zj_safe=zj
+ subchap=0
+C Finding the closest jth atom
+ do xshift=-1,1
+ do yshift=-1,1
+ do zshift=-1,1
+ xj=xj_safe+xshift*boxxsize
+ yj=yj_safe+yshift*boxysize
+ zj=zj_safe+zshift*boxzsize
+ dist_temp=(xj-xi)**2+(yj-yi)**2+(zj-zi)**2
+ if(dist_temp.lt.dist_init) then
+ dist_init=dist_temp
+ xj_temp=xj
+ yj_temp=yj
+ zj_temp=zj
+ subchap=1
+ endif
+ enddo
+ enddo
+ enddo
+ if (subchap.eq.1) then
+ xj=xj_temp-xi
+ yj=yj_temp-yi
+ zj=zj_temp-zi
+ else
+ xj=xj_safe-xi
+ yj=yj_safe-yi
+ zj=zj_safe-zi
+ endif
+ rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
+C sss is scaling function for smoothing the cutoff gradient otherwise
+C the gradient would not be continuouse
+ sss=sscale(1.0d0/(dsqrt(rrij)))
+ if (sss.le.0.0d0) cycle
+ sssgrad=sscagrad(1.0d0/(dsqrt(rrij)))
+ fac=rrij**expon2
+ e1=fac*fac*aad(itypj,iteli)
+ e2=fac*bad(itypj,iteli)
+ if (iabs(j-i) .le. 2) then
+ e1=scal14*e1
+ e2=scal14*e2
+ evdw2_14=evdw2_14+(e1+e2)*sss
+ endif
+ evdwij=e1+e2
+c write (iout,'(a6,2i5,0pf7.3,2i3,3e11.3)')
+c & 'evdw2',i,j,evdwij,iteli,itypj,fac,aad(itypj,iteli),
+c & bad(itypj,iteli)
+ evdw2=evdw2+evdwij*sss
+ if (calc_grad) then
+C
+C Calculate contributions to the gradient in the virtual-bond and SC vectors.
+C
+ fac=-(evdwij+e1)*rrij*sss
+ fac=fac+(evdwij)*sssgrad*dsqrt(rrij)/expon
+ ggg(1)=xj*fac
+ ggg(2)=yj*fac
+ ggg(3)=zj*fac
+ if (j.lt.i) then
+cd write (iout,*) 'j<i'
+C Uncomment following three lines for SC-p interactions
+c do k=1,3
+c gradx_scp(k,j)=gradx_scp(k,j)+ggg(k)
+c enddo
+ else
+cd write (iout,*) 'j>i'
+ do k=1,3
+ ggg(k)=-ggg(k)
+C Uncomment following line for SC-p interactions
+c gradx_scp(k,j)=gradx_scp(k,j)-ggg(k)
+ enddo
+ endif
+ do k=1,3
+ gvdwc_scp(k,i)=gvdwc_scp(k,i)-0.5D0*ggg(k)
+ enddo
+ kstart=min0(i+1,j)
+ kend=max0(i-1,j-1)
+cd write (iout,*) 'i=',i,' j=',j,' kstart=',kstart,' kend=',kend
+cd write (iout,*) ggg(1),ggg(2),ggg(3)
+ do k=kstart,kend
+ do l=1,3
+ gvdwc_scp(l,k)=gvdwc_scp(l,k)-ggg(l)
+ enddo
+ enddo
+ endif ! calc_grad
+ enddo
+ enddo ! iint
+ 1225 continue
+ enddo ! i
+ do i=1,nct
+ do j=1,3
+ gvdwc_scp(j,i)=expon*gvdwc_scp(j,i)
+ gradx_scp(j,i)=expon*gradx_scp(j,i)
+ enddo
+ enddo
+C******************************************************************************
+C
+C N O T E !!!
+C
+C To save time the factor EXPON has been extracted from ALL components
+C of GVDWC and GRADX. Remember to multiply them by this factor before further
+C use!
+C
+C******************************************************************************
+ return
+ end
+C--------------------------------------------------------------------------
+ subroutine edis(ehpb)
+C
+C Evaluate bridge-strain energy and its gradient in virtual-bond and SC vectors.
+C
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.SBRIDGE'
+ include 'COMMON.CHAIN'
+ include 'COMMON.DERIV'
+ include 'COMMON.VAR'
+ include 'COMMON.INTERACT'
+ include 'COMMON.CONTROL'
+ include 'COMMON.IOUNITS'
+ dimension ggg(3),ggg_peak(3,1000)
+ ehpb=0.0D0
+ ggg=0.0d0
+c 8/21/18 AL: added explicit restraints on reference coords
+c write (iout,*) "restr_on_coord",restr_on_coord
+ if (restr_on_coord) then
+
+ do i=nnt,nct
+ ecoor=0.0d0
+ if (itype(i).eq.ntyp1) cycle
+ do j=1,3
+ ecoor=ecoor+(c(j,i)-cref(j,i))**2
+ ghpbc(j,i)=ghpbc(j,i)+bfac(i)*(c(j,i)-cref(j,i))
+ enddo
+ if (itype(i).ne.10) then
+ do j=1,3
+ ecoor=ecoor+(c(j,i+nres)-cref(j,i+nres))**2
+ ghpbx(j,i)=ghpbx(j,i)+bfac(i)*(c(j,i+nres)-cref(j,i+nres))
+ enddo
+ endif
+ if (energy_dec) write (iout,*)
+ & "i",i," bfac",bfac(i)," ecoor",ecoor
+ ehpb=ehpb+0.5d0*bfac(i)*ecoor
+ enddo
+
+ endif
+C write (iout,*) ,"link_end",link_end,constr_dist
+cd write(iout,*)'edis: nhpb=',nhpb,' fbr=',fbr
+c write(iout,*)'link_start=',link_start,' link_end=',link_end,
+c & " constr_dist",constr_dist
+ if (link_end.eq.0.and.link_end_peak.eq.0) return
+ do i=link_start_peak,link_end_peak
+ ehpb_peak=0.0d0
+c print *,"i",i," link_end_peak",link_end_peak," ipeak",
+c & ipeak(1,i),ipeak(2,i)
+ do ip=ipeak(1,i),ipeak(2,i)
+ ii=ihpb_peak(ip)
+ jj=jhpb_peak(ip)
+ dd=dist(ii,jj)
+ iip=ip-ipeak(1,i)+1
+C iii and jjj point to the residues for which the distance is assigned.
+c if (ii.gt.nres) then
+c iii=ii-nres
+c jjj=jj-nres
+c else
+c iii=ii
+c jjj=jj
+c endif
+ if (ii.gt.nres) then
+ iii=ii-nres
+ else
+ iii=ii
+ endif
+ if (jj.gt.nres) then
+ jjj=jj-nres
+ else
+ jjj=jj
+ endif
+ aux=rlornmr1(dd,dhpb_peak(ip),dhpb1_peak(ip),forcon_peak(ip))
+ aux=dexp(-scal_peak*aux)
+ ehpb_peak=ehpb_peak+aux
+ fac=rlornmr1prim(dd,dhpb_peak(ip),dhpb1_peak(ip),
+ & forcon_peak(ip))*aux/dd
+ do j=1,3
+ ggg_peak(j,iip)=fac*(c(j,jj)-c(j,ii))
+ enddo
+ if (energy_dec) write (iout,'(a6,3i5,6f10.3,i5)')
+ & "edisL",i,ii,jj,dd,dhpb_peak(ip),dhpb1_peak(ip),
+ & forcon_peak(ip),fordepth_peak(ip),ehpb_peak
+ enddo
+c write (iout,*) "ehpb_peak",ehpb_peak," scal_peak",scal_peak
+ ehpb=ehpb-fordepth_peak(ipeak(1,i))*dlog(ehpb_peak)/scal_peak
+ do ip=ipeak(1,i),ipeak(2,i)
+ iip=ip-ipeak(1,i)+1
+ do j=1,3
+ ggg(j)=ggg_peak(j,iip)/ehpb_peak
+ enddo
+ ii=ihpb_peak(ip)
+ jj=jhpb_peak(ip)
+C iii and jjj point to the residues for which the distance is assigned.
+c if (ii.gt.nres) then
+c iii=ii-nres
+c jjj=jj-nres
+c else
+c iii=ii
+c jjj=jj
+c endif
+ if (ii.gt.nres) then
+ iii=ii-nres
+ else
+ iii=ii
+ endif
+ if (jj.gt.nres) then
+ jjj=jj-nres
+ else
+ jjj=jj
+ endif
+ if (iii.lt.ii) then
+ do j=1,3
+ ghpbx(j,iii)=ghpbx(j,iii)-ggg(j)
+ enddo
+ endif
+ if (jjj.lt.jj) then
+ do j=1,3
+ ghpbx(j,jjj)=ghpbx(j,jjj)+ggg(j)
+ enddo
+ endif
+ do k=1,3
+ ghpbc(k,jjj)=ghpbc(k,jjj)+ggg(k)
+ ghpbc(k,iii)=ghpbc(k,iii)-ggg(k)
+ enddo
+ enddo
+ enddo
+ do i=link_start,link_end
+C If ihpb(i) and jhpb(i) > NRES, this is a SC-SC distance, otherwise a
+C CA-CA distance used in regularization of structure.
+ ii=ihpb(i)
+ jj=jhpb(i)
+C iii and jjj point to the residues for which the distance is assigned.
+c if (ii.gt.nres) then
+c iii=ii-nres
+c jjj=jj-nres
+c else
+c iii=ii
+c jjj=jj
+c endif
+ if (ii.gt.nres) then
+ iii=ii-nres
+ else
+ iii=ii
+ endif
+ if (jj.gt.nres) then
+ jjj=jj-nres
+ else
+ jjj=jj
+ endif
+c write (iout,*) "i",i," ii",ii," iii",iii," jj",jj," jjj",jjj,
+c & dhpb(i),dhpb1(i),forcon(i)
+C 24/11/03 AL: SS bridges handled separately because of introducing a specific
+C distance and angle dependent SS bond potential.
+C if (ii.gt.nres .and. iabs(itype(iii)).eq.1 .and.
+C & iabs(itype(jjj)).eq.1) then
+cmc if (ii.gt.nres .and. itype(iii).eq.1 .and. itype(jjj).eq.1) then
+C 18/07/06 MC: Use the convention that the first nss pairs are SS bonds
+ if (.not.dyn_ss .and. i.le.nss) then
+C 15/02/13 CC dynamic SSbond - additional check
+ if (ii.gt.nres .and. iabs(itype(iii)).eq.1 .and.
+ & iabs(itype(jjj)).eq.1) then
+ call ssbond_ene(iii,jjj,eij)
+ ehpb=ehpb+2*eij
+ endif
+cd write (iout,*) "eij",eij
+cd & ' waga=',waga,' fac=',fac
+! else if (ii.gt.nres .and. jj.gt.nres) then
+ else
+C Calculate the distance between the two points and its difference from the
+C target distance.
+ dd=dist(ii,jj)
+ if (irestr_type(i).eq.11) then
+ ehpb=ehpb+fordepth(i)!**4.0d0
+ & *rlornmr1(dd,dhpb(i),dhpb1(i),forcon(i))
+ fac=fordepth(i)!**4.0d0
+ & *rlornmr1prim(dd,dhpb(i),dhpb1(i),forcon(i))/dd
+ if (energy_dec) write (iout,'(a6,2i5,6f10.3,i5)')
+ & "edisL",ii,jj,dd,dhpb(i),dhpb1(i),forcon(i),fordepth(i),
+ & ehpb,irestr_type(i)
+ else if (irestr_type(i).eq.10) then
+c AL 6//19/2018 cross-link restraints
+ xdis = 0.5d0*(dd/forcon(i))**2
+ expdis = dexp(-xdis)
+c aux=(dhpb(i)+dhpb1(i)*xdis)*expdis+fordepth(i)
+ aux=(dhpb(i)+dhpb1(i)*xdis*xdis)*expdis+fordepth(i)
+c write (iout,*)"HERE: xdis",xdis," expdis",expdis," aux",aux,
+c & " wboltzd",wboltzd
+ ehpb=ehpb-wboltzd*xlscore(i)*dlog(aux)
+c fac=-wboltzd*(dhpb1(i)*(1.0d0-xdis)-dhpb(i))
+ fac=-wboltzd*xlscore(i)*(dhpb1(i)*(2.0d0-xdis)*xdis-dhpb(i))
+ & *expdis/(aux*forcon(i)**2)
+ if (energy_dec) write(iout,'(a6,2i5,6f10.3,i5)')
+ & "edisX",ii,jj,dd,dhpb(i),dhpb1(i),forcon(i),fordepth(i),
+ & -wboltzd*xlscore(i)*dlog(aux),irestr_type(i)
+ else if (irestr_type(i).eq.2) then
+c Quartic restraints
+ ehpb=ehpb+forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i))
+ if (energy_dec) write(iout,'(a6,2i5,5f10.3,i5)')
+ & "edisQ",ii,jj,dd,dhpb(i),dhpb1(i),forcon(i),
+ & forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i)),irestr_type(i)
+ fac=forcon(i)*gnmr1prim(dd,dhpb(i),dhpb1(i))/dd
+ else
+c Quadratic restraints
+ rdis=dd-dhpb(i)
+C Get the force constant corresponding to this distance.
+ waga=forcon(i)
+C Calculate the contribution to energy.
+ ehpb=ehpb+0.5d0*waga*rdis*rdis
+ if (energy_dec) write(iout,'(a6,2i5,5f10.3,i5)')
+ & "edisS",ii,jj,dd,dhpb(i),dhpb1(i),forcon(i),
+ & 0.5d0*waga*rdis*rdis,irestr_type(i)
+C
+C Evaluate gradient.
+C
+ fac=waga*rdis/dd
+ endif
+c Calculate Cartesian gradient
+ do j=1,3
+ ggg(j)=fac*(c(j,jj)-c(j,ii))
+ enddo
+cd print '(i3,3(1pe14.5))',i,(ggg(j),j=1,3)
+C If this is a SC-SC distance, we need to calculate the contributions to the
+C Cartesian gradient in the SC vectors (ghpbx).
+ if (iii.lt.ii) then
+ do j=1,3
+ ghpbx(j,iii)=ghpbx(j,iii)-ggg(j)
+ enddo
+ endif
+ if (jjj.lt.jj) then
+ do j=1,3
+ ghpbx(j,jjj)=ghpbx(j,jjj)+ggg(j)
+ enddo
+ endif
+ do k=1,3
+ ghpbc(k,jjj)=ghpbc(k,jjj)+ggg(k)
+ ghpbc(k,iii)=ghpbc(k,iii)-ggg(k)
+ enddo
+ endif
+ enddo
+ return
+ end
+C--------------------------------------------------------------------------
+ subroutine ssbond_ene(i,j,eij)
+C
+C Calculate the distance and angle dependent SS-bond potential energy
+C using a free-energy function derived based on RHF/6-31G** ab initio
+C calculations of diethyl disulfide.
+C
+C A. Liwo and U. Kozlowska, 11/24/03
+C
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.SBRIDGE'
+ include 'COMMON.CHAIN'
+ include 'COMMON.DERIV'
+ include 'COMMON.LOCAL'
+ include 'COMMON.INTERACT'
+ include 'COMMON.VAR'
+ include 'COMMON.IOUNITS'
+ double precision erij(3),dcosom1(3),dcosom2(3),gg(3)
+ itypi=iabs(itype(i))
+ xi=c(1,nres+i)
+ yi=c(2,nres+i)
+ zi=c(3,nres+i)
+ dxi=dc_norm(1,nres+i)
+ dyi=dc_norm(2,nres+i)
+ dzi=dc_norm(3,nres+i)
+ dsci_inv=dsc_inv(itypi)
+ itypj=iabs(itype(j))
+ dscj_inv=dsc_inv(itypj)
+ xj=c(1,nres+j)-xi
+ yj=c(2,nres+j)-yi
+ zj=c(3,nres+j)-zi
+ dxj=dc_norm(1,nres+j)
+ dyj=dc_norm(2,nres+j)
+ dzj=dc_norm(3,nres+j)
+ rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
+ rij=dsqrt(rrij)
+ erij(1)=xj*rij
+ erij(2)=yj*rij
+ erij(3)=zj*rij
+ om1=dxi*erij(1)+dyi*erij(2)+dzi*erij(3)
+ om2=dxj*erij(1)+dyj*erij(2)+dzj*erij(3)
+ om12=dxi*dxj+dyi*dyj+dzi*dzj
+ do k=1,3
+ dcosom1(k)=rij*(dc_norm(k,nres+i)-om1*erij(k))
+ dcosom2(k)=rij*(dc_norm(k,nres+j)-om2*erij(k))
+ enddo
+ rij=1.0d0/rij
+ deltad=rij-d0cm
+ deltat1=1.0d0-om1
+ deltat2=1.0d0+om2
+ deltat12=om2-om1+2.0d0
+ cosphi=om12-om1*om2
+ eij=akcm*deltad*deltad+akth*(deltat1*deltat1+deltat2*deltat2)
+ & +akct*deltad*deltat12
+ & +v1ss*cosphi+v2ss*cosphi*cosphi+v3ss*cosphi*cosphi*cosphi
+c write(iout,*) i,j,"rij",rij,"d0cm",d0cm," akcm",akcm," akth",akth,
+c & " akct",akct," deltad",deltad," deltat",deltat1,deltat2,
+c & " deltat12",deltat12," eij",eij
+ ed=2*akcm*deltad+akct*deltat12
+ pom1=akct*deltad
+ pom2=v1ss+2*v2ss*cosphi+3*v3ss*cosphi*cosphi
+ eom1=-2*akth*deltat1-pom1-om2*pom2
+ eom2= 2*akth*deltat2+pom1-om1*pom2
+ eom12=pom2
+ do k=1,3
+ gg(k)=ed*erij(k)+eom1*dcosom1(k)+eom2*dcosom2(k)
+ enddo
+ do k=1,3
+ ghpbx(k,i)=ghpbx(k,i)-gg(k)
+ & +(eom12*dc_norm(k,nres+j)+eom1*erij(k))*dsci_inv
+ ghpbx(k,j)=ghpbx(k,j)+gg(k)
+ & +(eom12*dc_norm(k,nres+i)+eom2*erij(k))*dscj_inv
+ enddo
+C
+C Calculate the components of the gradient in DC and X
+C
+ do k=i,j-1
+ do l=1,3
+ ghpbc(l,k)=ghpbc(l,k)+gg(l)
+ enddo
+ enddo
+ return
+ end
+C--------------------------------------------------------------------------
+ subroutine ebond(estr)
+c
+c Evaluate the energy of stretching of the CA-CA and CA-SC virtual bonds
+c
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.LOCAL'
+ include 'COMMON.GEO'
+ include 'COMMON.INTERACT'
+ include 'COMMON.DERIV'
+ include 'COMMON.VAR'
+ include 'COMMON.CHAIN'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.NAMES'
+ include 'COMMON.FFIELD'
+ include 'COMMON.CONTROL'
+ double precision u(3),ud(3)
+ estr=0.0d0
+ estr1=0.0d0
+c write (iout,*) "distchainmax",distchainmax
+ do i=nnt+1,nct
+ if (itype(i-1).eq.ntyp1 .and. itype(i).eq.ntyp1) cycle
+C estr1=estr1+gnmr1(vbld(i),-1.0d0,distchainmax)
+C do j=1,3
+C gradb(j,i-1)=gnmr1prim(vbld(i),-1.0d0,distchainmax)
+C & *dc(j,i-1)/vbld(i)
+C enddo
+C if (energy_dec) write(iout,*)
+C & "estr1",i,vbld(i),distchainmax,
+C & gnmr1(vbld(i),-1.0d0,distchainmax)
+C else
+ if (itype(i-1).eq.ntyp1 .or. itype(i).eq.ntyp1) then
+ diff = vbld(i)-vbldpDUM
+C write(iout,*) i,diff
+ else
+ diff = vbld(i)-vbldp0
+c write (iout,*) i,vbld(i),vbldp0,diff,AKP*diff*diff
+ endif
+ estr=estr+diff*diff
+ do j=1,3
+ gradb(j,i-1)=AKP*diff*dc(j,i-1)/vbld(i)
+ enddo
+C endif
+C write (iout,'(a7,i5,4f7.3)')
+C & "estr bb",i,vbld(i),vbldp0,diff,AKP*diff*diff
+ enddo
+ estr=0.5d0*AKP*estr+estr1
+c
+c 09/18/07 AL: multimodal bond potential based on AM1 CA-SC PMF's included
+c
+ do i=nnt,nct
+ iti=iabs(itype(i))
+ if (iti.ne.10 .and. iti.ne.ntyp1) then
+ nbi=nbondterm(iti)
+ if (nbi.eq.1) then
+ diff=vbld(i+nres)-vbldsc0(1,iti)
+C write (iout,*) i,iti,vbld(i+nres),vbldsc0(1,iti),diff,
+C & AKSC(1,iti),AKSC(1,iti)*diff*diff
+ estr=estr+0.5d0*AKSC(1,iti)*diff*diff
+ do j=1,3
+ gradbx(j,i)=AKSC(1,iti)*diff*dc(j,i+nres)/vbld(i+nres)
+ enddo
+ else
+ do j=1,nbi
+ diff=vbld(i+nres)-vbldsc0(j,iti)
+ ud(j)=aksc(j,iti)*diff
+ u(j)=abond0(j,iti)+0.5d0*ud(j)*diff
+ enddo
+ uprod=u(1)
+ do j=2,nbi
+ uprod=uprod*u(j)
+ enddo
+ usum=0.0d0
+ usumsqder=0.0d0
+ do j=1,nbi
+ uprod1=1.0d0
+ uprod2=1.0d0
+ do k=1,nbi
+ if (k.ne.j) then
+ uprod1=uprod1*u(k)
+ uprod2=uprod2*u(k)*u(k)
+ endif
+ enddo
+ usum=usum+uprod1
+ usumsqder=usumsqder+ud(j)*uprod2
+ enddo
+c write (iout,*) i,iti,vbld(i+nres),(vbldsc0(j,iti),
+c & AKSC(j,iti),abond0(j,iti),u(j),j=1,nbi)
+ estr=estr+uprod/usum
+ do j=1,3
+ gradbx(j,i)=usumsqder/(usum*usum)*dc(j,i+nres)/vbld(i+nres)
+ enddo
+ endif
+ endif
+ enddo
+ return
+ end
+#ifdef CRYST_THETA
+C--------------------------------------------------------------------------
+ subroutine ebend(etheta,ethetacnstr)
+C
+C Evaluate the virtual-bond-angle energy given the virtual-bond dihedral
+C angles gamma and its derivatives in consecutive thetas and gammas.
+C
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.LOCAL'
+ include 'COMMON.GEO'
+ include 'COMMON.INTERACT'
+ include 'COMMON.DERIV'
+ include 'COMMON.VAR'
+ include 'COMMON.CHAIN'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.NAMES'
+ include 'COMMON.FFIELD'
+ include 'COMMON.TORCNSTR'
+ common /calcthet/ term1,term2,termm,diffak,ratak,
+ & ak,aktc,termpre,termexp,sigc,sig0i,time11,time12,sigcsq,
+ & delthe0,sig0inv,sigtc,sigsqtc,delthec,it
+ double precision y(2),z(2)
+ delta=0.02d0*pi
+c time11=dexp(-2*time)
+c time12=1.0d0
+ etheta=0.0D0
+c write (iout,*) "nres",nres
+c write (*,'(a,i2)') 'EBEND ICG=',icg
+c write (iout,*) ithet_start,ithet_end
+ do i=ithet_start,ithet_end
+C if (itype(i-1).eq.ntyp1) cycle
+ if (i.le.2) cycle
+ if ((itype(i-1).eq.ntyp1).or.itype(i-2).eq.ntyp1
+ & .or.itype(i).eq.ntyp1) cycle
+C Zero the energy function and its derivative at 0 or pi.
+ call splinthet(theta(i),0.5d0*delta,ss,ssd)
+ it=itype(i-1)
+ ichir1=isign(1,itype(i-2))
+ ichir2=isign(1,itype(i))
+ if (itype(i-2).eq.10) ichir1=isign(1,itype(i-1))
+ if (itype(i).eq.10) ichir2=isign(1,itype(i-1))
+ if (itype(i-1).eq.10) then
+ itype1=isign(10,itype(i-2))
+ ichir11=isign(1,itype(i-2))
+ ichir12=isign(1,itype(i-2))
+ itype2=isign(10,itype(i))
+ ichir21=isign(1,itype(i))
+ ichir22=isign(1,itype(i))
+ endif
+ if (i.eq.3) then
+ y(1)=0.0D0
+ y(2)=0.0D0
+ else
+
+ if (i.gt.3 .and. itype(i-3).ne.ntyp1) then
+#ifdef OSF
+ phii=phi(i)
+c icrc=0
+c call proc_proc(phii,icrc)
+ if (icrc.eq.1) phii=150.0
+#else
+ phii=phi(i)
+#endif
+ y(1)=dcos(phii)
+ y(2)=dsin(phii)
+ else
+ y(1)=0.0D0
+ y(2)=0.0D0
+ endif
+ endif
+ if (i.lt.nres .and. itype(i+1).ne.ntyp1) then
+#ifdef OSF
+ phii1=phi(i+1)
+c icrc=0
+c call proc_proc(phii1,icrc)
+ if (icrc.eq.1) phii1=150.0
+ phii1=pinorm(phii1)
+ z(1)=cos(phii1)
+#else
+ phii1=phi(i+1)
+ z(1)=dcos(phii1)
+#endif
+ z(2)=dsin(phii1)
+ else
+ z(1)=0.0D0
+ z(2)=0.0D0
+ endif
+C Calculate the "mean" value of theta from the part of the distribution
+C dependent on the adjacent virtual-bond-valence angles (gamma1 & gamma2).
+C In following comments this theta will be referred to as t_c.
+ thet_pred_mean=0.0d0
+ do k=1,2
+ athetk=athet(k,it,ichir1,ichir2)
+ bthetk=bthet(k,it,ichir1,ichir2)
+ if (it.eq.10) then
+ athetk=athet(k,itype1,ichir11,ichir12)
+ bthetk=bthet(k,itype2,ichir21,ichir22)
+ endif
+ thet_pred_mean=thet_pred_mean+athetk*y(k)+bthetk*z(k)
+ enddo
+c write (iout,*) "thet_pred_mean",thet_pred_mean
+ dthett=thet_pred_mean*ssd
+ thet_pred_mean=thet_pred_mean*ss+a0thet(it)
+c write (iout,*) "thet_pred_mean",thet_pred_mean
+C Derivatives of the "mean" values in gamma1 and gamma2.
+ dthetg1=(-athet(1,it,ichir1,ichir2)*y(2)
+ &+athet(2,it,ichir1,ichir2)*y(1))*ss
+ dthetg2=(-bthet(1,it,ichir1,ichir2)*z(2)
+ & +bthet(2,it,ichir1,ichir2)*z(1))*ss
+ if (it.eq.10) then
+ dthetg1=(-athet(1,itype1,ichir11,ichir12)*y(2)
+ &+athet(2,itype1,ichir11,ichir12)*y(1))*ss
+ dthetg2=(-bthet(1,itype2,ichir21,ichir22)*z(2)
+ & +bthet(2,itype2,ichir21,ichir22)*z(1))*ss
+ endif
+ if (theta(i).gt.pi-delta) then
+ call theteng(pi-delta,thet_pred_mean,theta0(it),f0,fprim0,
+ & E_tc0)
+ call mixder(pi-delta,thet_pred_mean,theta0(it),fprim_tc0)
+ call theteng(pi,thet_pred_mean,theta0(it),f1,fprim1,E_tc1)
+ call spline1(theta(i),pi-delta,delta,f0,f1,fprim0,ethetai,
+ & E_theta)
+ call spline2(theta(i),pi-delta,delta,E_tc0,E_tc1,fprim_tc0,
+ & E_tc)
+ else if (theta(i).lt.delta) then
+ call theteng(delta,thet_pred_mean,theta0(it),f0,fprim0,E_tc0)
+ call theteng(0.0d0,thet_pred_mean,theta0(it),f1,fprim1,E_tc1)
+ call spline1(theta(i),delta,-delta,f0,f1,fprim0,ethetai,
+ & E_theta)
+ call mixder(delta,thet_pred_mean,theta0(it),fprim_tc0)
+ call spline2(theta(i),delta,-delta,E_tc0,E_tc1,fprim_tc0,
+ & E_tc)
+ else
+ call theteng(theta(i),thet_pred_mean,theta0(it),ethetai,
+ & E_theta,E_tc)
+ endif
+ etheta=etheta+ethetai
+c write (iout,'(a6,i5,0pf7.3,f7.3,i5)')
+c & 'ebend',i,ethetai,theta(i),itype(i)
+c write (iout,'(2i3,3f8.3,f10.5)') i,it,rad2deg*theta(i),
+c & rad2deg*phii,rad2deg*phii1,ethetai
+ if (i.gt.3) gloc(i-3,icg)=gloc(i-3,icg)+wang*E_tc*dthetg1
+ if (i.lt.nres) gloc(i-2,icg)=gloc(i-2,icg)+wang*E_tc*dthetg2
+ gloc(nphi+i-2,icg)=wang*(E_theta+E_tc*dthett)
+c 1215 continue
+ enddo
+ ethetacnstr=0.0d0
+C print *,ithetaconstr_start,ithetaconstr_end,"TU"
+ do i=1,ntheta_constr
+ itheta=itheta_constr(i)
+ thetiii=theta(itheta)
+ difi=pinorm(thetiii-theta_constr0(i))
+ if (difi.gt.theta_drange(i)) then
+ difi=difi-theta_drange(i)
+ ethetacnstr=ethetacnstr+0.25d0*for_thet_constr(i)*difi**4
+ gloc(itheta+nphi-2,icg)=gloc(itheta+nphi-2,icg)
+ & +for_thet_constr(i)*difi**3
+ else if (difi.lt.-drange(i)) then
+ difi=difi+drange(i)
+ ethetacnstr=ethetacnstr+0.25d0*for_thet_constr(i)*difi**4
+ gloc(itheta+nphi-2,icg)=gloc(itheta+nphi-2,icg)
+ & +for_thet_constr(i)*difi**3
+ else
+ difi=0.0
+ endif
+C if (energy_dec) then
+C write (iout,'(a6,2i5,4f8.3,2e14.5)') "ethetc",
+C & i,itheta,rad2deg*thetiii,
+C & rad2deg*theta_constr0(i), rad2deg*theta_drange(i),
+C & rad2deg*difi,0.25d0*for_thet_constr(i)*difi**4,
+C & gloc(itheta+nphi-2,icg)
+C endif
+ enddo
+C Ufff.... We've done all this!!!
+ return
+ end
+C---------------------------------------------------------------------------
+ subroutine theteng(thetai,thet_pred_mean,theta0i,ethetai,E_theta,
+ & E_tc)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.LOCAL'
+ include 'COMMON.IOUNITS'
+ common /calcthet/ term1,term2,termm,diffak,ratak,
+ & ak,aktc,termpre,termexp,sigc,sig0i,time11,time12,sigcsq,
+ & delthe0,sig0inv,sigtc,sigsqtc,delthec,it
+C Calculate the contributions to both Gaussian lobes.
+C 6/6/97 - Deform the Gaussians using the factor of 1/(1+time)
+C The "polynomial part" of the "standard deviation" of this part of
+C the distribution.
+ sig=polthet(3,it)
+ do j=2,0,-1
+ sig=sig*thet_pred_mean+polthet(j,it)
+ enddo
+C Derivative of the "interior part" of the "standard deviation of the"
+C gamma-dependent Gaussian lobe in t_c.
+ sigtc=3*polthet(3,it)
+ do j=2,1,-1
+ sigtc=sigtc*thet_pred_mean+j*polthet(j,it)
+ enddo
+ sigtc=sig*sigtc
+C Set the parameters of both Gaussian lobes of the distribution.
+C "Standard deviation" of the gamma-dependent Gaussian lobe (sigtc)
+ fac=sig*sig+sigc0(it)
+ sigcsq=fac+fac
+ sigc=1.0D0/sigcsq
+C Following variable (sigsqtc) is -(1/2)d[sigma(t_c)**(-2))]/dt_c
+ sigsqtc=-4.0D0*sigcsq*sigtc
+c print *,i,sig,sigtc,sigsqtc
+C Following variable (sigtc) is d[sigma(t_c)]/dt_c
+ sigtc=-sigtc/(fac*fac)
+C Following variable is sigma(t_c)**(-2)
+ sigcsq=sigcsq*sigcsq
+ sig0i=sig0(it)
+ sig0inv=1.0D0/sig0i**2
+ delthec=thetai-thet_pred_mean
+ delthe0=thetai-theta0i
+ term1=-0.5D0*sigcsq*delthec*delthec
+ term2=-0.5D0*sig0inv*delthe0*delthe0
+C Following fuzzy logic is to avoid underflows in dexp and subsequent INFs and
+C NaNs in taking the logarithm. We extract the largest exponent which is added
+C to the energy (this being the log of the distribution) at the end of energy
+C term evaluation for this virtual-bond angle.
+ if (term1.gt.term2) then
+ termm=term1
+ term2=dexp(term2-termm)
+ term1=1.0d0
+ else
+ termm=term2
+ term1=dexp(term1-termm)
+ term2=1.0d0
+ endif
+C The ratio between the gamma-independent and gamma-dependent lobes of
+C the distribution is a Gaussian function of thet_pred_mean too.
+ diffak=gthet(2,it)-thet_pred_mean
+ ratak=diffak/gthet(3,it)**2
+ ak=dexp(gthet(1,it)-0.5D0*diffak*ratak)
+C Let's differentiate it in thet_pred_mean NOW.
+ aktc=ak*ratak
+C Now put together the distribution terms to make complete distribution.
+ termexp=term1+ak*term2
+ termpre=sigc+ak*sig0i
+C Contribution of the bending energy from this theta is just the -log of
+C the sum of the contributions from the two lobes and the pre-exponential
+C factor. Simple enough, isn't it?
+ ethetai=(-dlog(termexp)-termm+dlog(termpre))
+C NOW the derivatives!!!
+C 6/6/97 Take into account the deformation.
+ E_theta=(delthec*sigcsq*term1
+ & +ak*delthe0*sig0inv*term2)/termexp
+ E_tc=((sigtc+aktc*sig0i)/termpre
+ & -((delthec*sigcsq+delthec*delthec*sigsqtc)*term1+
+ & aktc*term2)/termexp)
+ return
+ end
+c-----------------------------------------------------------------------------
+ subroutine mixder(thetai,thet_pred_mean,theta0i,E_tc_t)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.LOCAL'
+ include 'COMMON.IOUNITS'
+ common /calcthet/ term1,term2,termm,diffak,ratak,
+ & ak,aktc,termpre,termexp,sigc,sig0i,time11,time12,sigcsq,
+ & delthe0,sig0inv,sigtc,sigsqtc,delthec,it
+ delthec=thetai-thet_pred_mean
+ delthe0=thetai-theta0i
+C "Thank you" to MAPLE (probably spared one day of hand-differentiation).
+ t3 = thetai-thet_pred_mean
+ t6 = t3**2
+ t9 = term1
+ t12 = t3*sigcsq
+ t14 = t12+t6*sigsqtc
+ t16 = 1.0d0
+ t21 = thetai-theta0i
+ t23 = t21**2
+ t26 = term2
+ t27 = t21*t26
+ t32 = termexp
+ t40 = t32**2
+ E_tc_t = -((sigcsq+2.D0*t3*sigsqtc)*t9-t14*sigcsq*t3*t16*t9
+ & -aktc*sig0inv*t27)/t32+(t14*t9+aktc*t26)/t40
+ & *(-t12*t9-ak*sig0inv*t27)
+ return
+ end
+#else
+C--------------------------------------------------------------------------
+ subroutine ebend(etheta)
+C
+C Evaluate the virtual-bond-angle energy given the virtual-bond dihedral
+C angles gamma and its derivatives in consecutive thetas and gammas.
+C ab initio-derived potentials from
+c Kozlowska et al., J. Phys.: Condens. Matter 19 (2007) 285203
+C
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.LOCAL'
+ include 'COMMON.GEO'
+ include 'COMMON.INTERACT'
+ include 'COMMON.DERIV'
+ include 'COMMON.VAR'
+ include 'COMMON.CHAIN'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.NAMES'
+ include 'COMMON.FFIELD'
+ include 'COMMON.CONTROL'
+ include 'COMMON.TORCNSTR'
+ double precision coskt(mmaxtheterm),sinkt(mmaxtheterm),
+ & cosph1(maxsingle),sinph1(maxsingle),cosph2(maxsingle),
+ & sinph2(maxsingle),cosph1ph2(maxdouble,maxdouble),
+ & sinph1ph2(maxdouble,maxdouble)
+ logical lprn /.false./, lprn1 /.false./
+ etheta=0.0D0
+c write (iout,*) "ithetyp",(ithetyp(i),i=1,ntyp1)
+ do i=ithet_start,ithet_end
+C if (i.eq.2) cycle
+C if (itype(i-1).eq.ntyp1) cycle
+ if (i.le.2) cycle
+ if ((itype(i-1).eq.ntyp1).or.itype(i-2).eq.ntyp1
+ & .or.itype(i).eq.ntyp1) cycle
+ if (iabs(itype(i+1)).eq.20) iblock=2
+ if (iabs(itype(i+1)).ne.20) iblock=1
+ dethetai=0.0d0
+ dephii=0.0d0
+ dephii1=0.0d0
+ theti2=0.5d0*theta(i)
+ ityp2=ithetyp((itype(i-1)))
+ do k=1,nntheterm
+ coskt(k)=dcos(k*theti2)
+ sinkt(k)=dsin(k*theti2)
+ enddo
+ if (i.eq.3) then
+ phii=0.0d0
+ ityp1=nthetyp+1
+ do k=1,nsingle
+ cosph1(k)=0.0d0
+ sinph1(k)=0.0d0
+ enddo
+ else
+ if (i.gt.3 .and. itype(i-3).ne.ntyp1) then
+#ifdef OSF
+ phii=phi(i)
+ if (phii.ne.phii) phii=150.0
+#else
+ phii=phi(i)
+#endif
+ ityp1=ithetyp((itype(i-2)))
+ do k=1,nsingle
+ cosph1(k)=dcos(k*phii)
+ sinph1(k)=dsin(k*phii)
+ enddo
+ else
+ phii=0.0d0
+c ityp1=nthetyp+1
+ do k=1,nsingle
+ ityp1=ithetyp((itype(i-2)))
+ cosph1(k)=0.0d0
+ sinph1(k)=0.0d0
+ enddo
+ endif
+ endif
+ if (i.lt.nres .and. itype(i+1).ne.ntyp1) then
+#ifdef OSF
+ phii1=phi(i+1)
+ if (phii1.ne.phii1) phii1=150.0
+ phii1=pinorm(phii1)
+#else
+ phii1=phi(i+1)
+#endif
+ ityp3=ithetyp((itype(i)))
+ do k=1,nsingle
+ cosph2(k)=dcos(k*phii1)
+ sinph2(k)=dsin(k*phii1)
+ enddo
+ else
+ phii1=0.0d0
+c ityp3=nthetyp+1
+ ityp3=ithetyp((itype(i)))
+ do k=1,nsingle
+ cosph2(k)=0.0d0
+ sinph2(k)=0.0d0
+ enddo
+ endif
+c write (iout,*) "i",i," ityp1",itype(i-2),ityp1,
+c & " ityp2",itype(i-1),ityp2," ityp3",itype(i),ityp3
+c call flush(iout)
+ ethetai=aa0thet(ityp1,ityp2,ityp3,iblock)
+ do k=1,ndouble
+ do l=1,k-1
+ ccl=cosph1(l)*cosph2(k-l)
+ ssl=sinph1(l)*sinph2(k-l)
+ scl=sinph1(l)*cosph2(k-l)
+ csl=cosph1(l)*sinph2(k-l)
+ cosph1ph2(l,k)=ccl-ssl
+ cosph1ph2(k,l)=ccl+ssl
+ sinph1ph2(l,k)=scl+csl
+ sinph1ph2(k,l)=scl-csl
+ enddo
+ enddo
+ if (lprn) then
+ write (iout,*) "i",i," ityp1",ityp1," ityp2",ityp2,
+ & " ityp3",ityp3," theti2",theti2," phii",phii," phii1",phii1
+ write (iout,*) "coskt and sinkt"
+ do k=1,nntheterm
+ write (iout,*) k,coskt(k),sinkt(k)
+ enddo
+ endif
+ do k=1,ntheterm
+ ethetai=ethetai+aathet(k,ityp1,ityp2,ityp3,iblock)*sinkt(k)
+ dethetai=dethetai+0.5d0*k*aathet(k,ityp1,ityp2,ityp3,iblock)
+ & *coskt(k)
+ if (lprn)
+ & write (iout,*) "k",k,"
+ & aathet",aathet(k,ityp1,ityp2,ityp3,iblock),
+ & " ethetai",ethetai
+ enddo
+ if (lprn) then
+ write (iout,*) "cosph and sinph"
+ do k=1,nsingle
+ write (iout,*) k,cosph1(k),sinph1(k),cosph2(k),sinph2(k)
+ enddo
+ write (iout,*) "cosph1ph2 and sinph2ph2"
+ do k=2,ndouble
+ do l=1,k-1
+ write (iout,*) l,k,cosph1ph2(l,k),cosph1ph2(k,l),
+ & sinph1ph2(l,k),sinph1ph2(k,l)
+ enddo
+ enddo
+ write(iout,*) "ethetai",ethetai
+ endif
+ do m=1,ntheterm2
+ do k=1,nsingle
+ aux=bbthet(k,m,ityp1,ityp2,ityp3,iblock)*cosph1(k)
+ & +ccthet(k,m,ityp1,ityp2,ityp3,iblock)*sinph1(k)
+ & +ddthet(k,m,ityp1,ityp2,ityp3,iblock)*cosph2(k)
+ & +eethet(k,m,ityp1,ityp2,ityp3,iblock)*sinph2(k)
+ ethetai=ethetai+sinkt(m)*aux
+ dethetai=dethetai+0.5d0*m*aux*coskt(m)
+ dephii=dephii+k*sinkt(m)*(
+ & ccthet(k,m,ityp1,ityp2,ityp3,iblock)*cosph1(k)-
+ & bbthet(k,m,ityp1,ityp2,ityp3,iblock)*sinph1(k))
+ dephii1=dephii1+k*sinkt(m)*(
+ & eethet(k,m,ityp1,ityp2,ityp3,iblock)*cosph2(k)-
+ & ddthet(k,m,ityp1,ityp2,ityp3,iblock)*sinph2(k))
+ if (lprn)
+ & write (iout,*) "m",m," k",k," bbthet",
+ & bbthet(k,m,ityp1,ityp2,ityp3,iblock)," ccthet",
+ & ccthet(k,m,ityp1,ityp2,ityp3,iblock)," ddthet",
+ & ddthet(k,m,ityp1,ityp2,ityp3,iblock)," eethet",
+ & eethet(k,m,ityp1,ityp2,ityp3,iblock)," ethetai",ethetai
+ enddo
+ enddo
+ if (lprn)
+ & write(iout,*) "ethetai",ethetai
+ do m=1,ntheterm3
+ do k=2,ndouble
+ do l=1,k-1
+ aux=ffthet(l,k,m,ityp1,ityp2,ityp3,iblock)*cosph1ph2(l,k)+
+ & ffthet(k,l,m,ityp1,ityp2,ityp3,iblock)*cosph1ph2(k,l)+
+ & ggthet(l,k,m,ityp1,ityp2,ityp3,iblock)*sinph1ph2(l,k)+
+ & ggthet(k,l,m,ityp1,ityp2,ityp3,iblock)*sinph1ph2(k,l)
+ ethetai=ethetai+sinkt(m)*aux
+ dethetai=dethetai+0.5d0*m*coskt(m)*aux
+ dephii=dephii+l*sinkt(m)*(
+ & -ffthet(l,k,m,ityp1,ityp2,ityp3,iblock)*sinph1ph2(l,k)-
+ & ffthet(k,l,m,ityp1,ityp2,ityp3,iblock)*sinph1ph2(k,l)+
+ & ggthet(l,k,m,ityp1,ityp2,ityp3,iblock)*cosph1ph2(l,k)+
+ & ggthet(k,l,m,ityp1,ityp2,ityp3,iblock)*cosph1ph2(k,l))
+ dephii1=dephii1+(k-l)*sinkt(m)*(
+ & -ffthet(l,k,m,ityp1,ityp2,ityp3,iblock)*sinph1ph2(l,k)+
+ & ffthet(k,l,m,ityp1,ityp2,ityp3,iblock)*sinph1ph2(k,l)+
+ & ggthet(l,k,m,ityp1,ityp2,ityp3,iblock)*cosph1ph2(l,k)-
+ & ggthet(k,l,m,ityp1,ityp2,ityp3,iblock)*cosph1ph2(k,l))
+ if (lprn) then
+ write (iout,*) "m",m," k",k," l",l," ffthet",
+ & ffthet(l,k,m,ityp1,ityp2,ityp3,iblock),
+ & ffthet(k,l,m,ityp1,ityp2,ityp3,iblock)," ggthet",
+ & ggthet(l,k,m,ityp1,ityp2,ityp3,iblock),
+ & ggthet(k,l,m,ityp1,ityp2,ityp3,iblock),
+ & " ethetai",ethetai
+ write (iout,*) cosph1ph2(l,k)*sinkt(m),
+ & cosph1ph2(k,l)*sinkt(m),
+ & sinph1ph2(l,k)*sinkt(m),sinph1ph2(k,l)*sinkt(m)
+ endif
+ enddo
+ enddo
+ enddo
+10 continue
+ if (lprn1) write (iout,'(i2,3f8.1,9h ethetai ,f10.5)')
+ & i,theta(i)*rad2deg,phii*rad2deg,
+ & phii1*rad2deg,ethetai
+ etheta=etheta+ethetai
+ if (i.gt.3) gloc(i-3,icg)=gloc(i-3,icg)+wang*dephii
+ if (i.lt.nres) gloc(i-2,icg)=gloc(i-2,icg)+wang*dephii1
+c gloc(nphi+i-2,icg)=wang*dethetai
+ gloc(nphi+i-2,icg)=gloc(nphi+i-2,icg)+wang*dethetai
+ enddo
+ return
+ end
+#endif
+#ifdef CRYST_SC
+c-----------------------------------------------------------------------------
+ subroutine esc(escloc)
+C Calculate the local energy of a side chain and its derivatives in the
+C corresponding virtual-bond valence angles THETA and the spherical angles
+C ALPHA and OMEGA.
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.GEO'
+ include 'COMMON.LOCAL'
+ include 'COMMON.VAR'
+ include 'COMMON.INTERACT'
+ include 'COMMON.DERIV'
+ include 'COMMON.CHAIN'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.NAMES'
+ include 'COMMON.FFIELD'
+ double precision x(3),dersc(3),xemp(3),dersc0(3),dersc1(3),
+ & ddersc0(3),ddummy(3),xtemp(3),temp(3)
+ common /sccalc/ time11,time12,time112,theti,it,nlobit
+ delta=0.02d0*pi
+ escloc=0.0D0
+C write (iout,*) 'ESC'
+ do i=loc_start,loc_end
+ it=itype(i)
+ if (it.eq.ntyp1) cycle
+ if (it.eq.10) goto 1
+ nlobit=nlob(iabs(it))
+c print *,'i=',i,' it=',it,' nlobit=',nlobit
+C write (iout,*) 'i=',i,' ssa=',ssa,' ssad=',ssad
+ theti=theta(i+1)-pipol
+ x(1)=dtan(theti)
+ x(2)=alph(i)
+ x(3)=omeg(i)
+c write (iout,*) "i",i," x",x(1),x(2),x(3)
+
+ if (x(2).gt.pi-delta) then
+ xtemp(1)=x(1)
+ xtemp(2)=pi-delta
+ xtemp(3)=x(3)
+ call enesc(xtemp,escloci0,dersc0,ddersc0,.true.)
+ xtemp(2)=pi
+ call enesc(xtemp,escloci1,dersc1,ddummy,.false.)
+ call spline1(x(2),pi-delta,delta,escloci0,escloci1,dersc0(2),
+ & escloci,dersc(2))
+ call spline2(x(2),pi-delta,delta,dersc0(1),dersc1(1),
+ & ddersc0(1),dersc(1))
+ call spline2(x(2),pi-delta,delta,dersc0(3),dersc1(3),
+ & ddersc0(3),dersc(3))
+ xtemp(2)=pi-delta
+ call enesc_bound(xtemp,esclocbi0,dersc0,dersc12,.true.)
+ xtemp(2)=pi
+ call enesc_bound(xtemp,esclocbi1,dersc1,chuju,.false.)
+ call spline1(x(2),pi-delta,delta,esclocbi0,esclocbi1,
+ & dersc0(2),esclocbi,dersc02)
+ call spline2(x(2),pi-delta,delta,dersc0(1),dersc1(1),
+ & dersc12,dersc01)
+ call splinthet(x(2),0.5d0*delta,ss,ssd)
+ dersc0(1)=dersc01
+ dersc0(2)=dersc02
+ dersc0(3)=0.0d0
+ do k=1,3
+ dersc(k)=ss*dersc(k)+(1.0d0-ss)*dersc0(k)
+ enddo
+ dersc(2)=dersc(2)+ssd*(escloci-esclocbi)
+ write (iout,*) 'i=',i,x(2)*rad2deg,escloci0,escloci,
+ & esclocbi,ss,ssd
+ escloci=ss*escloci+(1.0d0-ss)*esclocbi
+c escloci=esclocbi
+c write (iout,*) escloci
+ else if (x(2).lt.delta) then
+ xtemp(1)=x(1)
+ xtemp(2)=delta
+ xtemp(3)=x(3)
+ call enesc(xtemp,escloci0,dersc0,ddersc0,.true.)
+ xtemp(2)=0.0d0
+ call enesc(xtemp,escloci1,dersc1,ddummy,.false.)
+ call spline1(x(2),delta,-delta,escloci0,escloci1,dersc0(2),
+ & escloci,dersc(2))
+ call spline2(x(2),delta,-delta,dersc0(1),dersc1(1),
+ & ddersc0(1),dersc(1))
+ call spline2(x(2),delta,-delta,dersc0(3),dersc1(3),
+ & ddersc0(3),dersc(3))
+ xtemp(2)=delta
+ call enesc_bound(xtemp,esclocbi0,dersc0,dersc12,.true.)
+ xtemp(2)=0.0d0
+ call enesc_bound(xtemp,esclocbi1,dersc1,chuju,.false.)
+ call spline1(x(2),delta,-delta,esclocbi0,esclocbi1,
+ & dersc0(2),esclocbi,dersc02)
+ call spline2(x(2),delta,-delta,dersc0(1),dersc1(1),
+ & dersc12,dersc01)
+ dersc0(1)=dersc01
+ dersc0(2)=dersc02
+ dersc0(3)=0.0d0
+ call splinthet(x(2),0.5d0*delta,ss,ssd)
+ do k=1,3
+ dersc(k)=ss*dersc(k)+(1.0d0-ss)*dersc0(k)
+ enddo
+ dersc(2)=dersc(2)+ssd*(escloci-esclocbi)
+c write (iout,*) 'i=',i,x(2)*rad2deg,escloci0,escloci,
+c & esclocbi,ss,ssd
+ escloci=ss*escloci+(1.0d0-ss)*esclocbi
+C write (iout,*) 'i=',i, escloci
+ else
+ call enesc(x,escloci,dersc,ddummy,.false.)
+ endif
+
+ escloc=escloc+escloci
+C write (iout,*) 'i=',i,' escloci=',escloci,' dersc=',dersc
+ write (iout,'(a6,i5,0pf7.3)')
+ & 'escloc',i,escloci
+
+ gloc(nphi+i-1,icg)=gloc(nphi+i-1,icg)+
+ & wscloc*dersc(1)
+ gloc(ialph(i,1),icg)=wscloc*dersc(2)
+ gloc(ialph(i,1)+nside,icg)=wscloc*dersc(3)
+ 1 continue
+ enddo
+ return
+ end
+C---------------------------------------------------------------------------
+ subroutine enesc(x,escloci,dersc,ddersc,mixed)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.GEO'
+ include 'COMMON.LOCAL'
+ include 'COMMON.IOUNITS'
+ common /sccalc/ time11,time12,time112,theti,it,nlobit
+ double precision x(3),z(3),Ax(3,maxlob,-1:1),dersc(3),ddersc(3)
+ double precision contr(maxlob,-1:1)
+ logical mixed
+c write (iout,*) 'it=',it,' nlobit=',nlobit
+ escloc_i=0.0D0
+ do j=1,3
+ dersc(j)=0.0D0
+ if (mixed) ddersc(j)=0.0d0
+ enddo
+ x3=x(3)
+
+C Because of periodicity of the dependence of the SC energy in omega we have
+C to add up the contributions from x(3)-2*pi, x(3), and x(3+2*pi).
+C To avoid underflows, first compute & store the exponents.
+
+ do iii=-1,1
+
+ x(3)=x3+iii*dwapi
+
+ do j=1,nlobit
+ do k=1,3
+ z(k)=x(k)-censc(k,j,it)
+ enddo
+ do k=1,3
+ Axk=0.0D0
+ do l=1,3
+ Axk=Axk+gaussc(l,k,j,it)*z(l)
+ enddo
+ Ax(k,j,iii)=Axk
+ enddo
+ expfac=0.0D0
+ do k=1,3
+ expfac=expfac+Ax(k,j,iii)*z(k)
+ enddo
+ contr(j,iii)=expfac
+ enddo ! j
+
+ enddo ! iii
+
+ x(3)=x3
+C As in the case of ebend, we want to avoid underflows in exponentiation and
+C subsequent NaNs and INFs in energy calculation.
+C Find the largest exponent
+ emin=contr(1,-1)
+ do iii=-1,1
+ do j=1,nlobit
+ if (emin.gt.contr(j,iii)) emin=contr(j,iii)
+ enddo
+ enddo
+ emin=0.5D0*emin
+cd print *,'it=',it,' emin=',emin
+
+C Compute the contribution to SC energy and derivatives
+ do iii=-1,1
+
+ do j=1,nlobit
+ expfac=dexp(bsc(j,iabs(it))-0.5D0*contr(j,iii)+emin)
+cd print *,'j=',j,' expfac=',expfac
+ escloc_i=escloc_i+expfac
+ do k=1,3
+ dersc(k)=dersc(k)+Ax(k,j,iii)*expfac
+ enddo
+ if (mixed) then
+ do k=1,3,2
+ ddersc(k)=ddersc(k)+(-Ax(2,j,iii)*Ax(k,j,iii)
+ & +gaussc(k,2,j,it))*expfac
+ enddo
+ endif
+ enddo
+
+ enddo ! iii
+
+ dersc(1)=dersc(1)/cos(theti)**2
+ ddersc(1)=ddersc(1)/cos(theti)**2
+ ddersc(3)=ddersc(3)
+
+ escloci=-(dlog(escloc_i)-emin)
+ do j=1,3
+ dersc(j)=dersc(j)/escloc_i
+ enddo
+ if (mixed) then
+ do j=1,3,2
+ ddersc(j)=(ddersc(j)/escloc_i+dersc(2)*dersc(j))
+ enddo
+ endif
+ return
+ end
+C------------------------------------------------------------------------------
+ subroutine enesc_bound(x,escloci,dersc,dersc12,mixed)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.GEO'
+ include 'COMMON.LOCAL'
+ include 'COMMON.IOUNITS'
+ common /sccalc/ time11,time12,time112,theti,it,nlobit
+ double precision x(3),z(3),Ax(3,maxlob),dersc(3)
+ double precision contr(maxlob)
+ logical mixed
+
+ escloc_i=0.0D0
+
+ do j=1,3
+ dersc(j)=0.0D0
+ enddo
+
+ do j=1,nlobit
+ do k=1,2
+ z(k)=x(k)-censc(k,j,it)
+ enddo
+ z(3)=dwapi
+ do k=1,3
+ Axk=0.0D0
+ do l=1,3
+ Axk=Axk+gaussc(l,k,j,it)*z(l)
+ enddo
+ Ax(k,j)=Axk
+ enddo
+ expfac=0.0D0
+ do k=1,3
+ expfac=expfac+Ax(k,j)*z(k)
+ enddo
+ contr(j)=expfac
+ enddo ! j
+
+C As in the case of ebend, we want to avoid underflows in exponentiation and
+C subsequent NaNs and INFs in energy calculation.
+C Find the largest exponent
+ emin=contr(1)
+ do j=1,nlobit
+ if (emin.gt.contr(j)) emin=contr(j)
+ enddo
+ emin=0.5D0*emin
+
+C Compute the contribution to SC energy and derivatives
+
+ dersc12=0.0d0
+ do j=1,nlobit
+ expfac=dexp(bsc(j,iabs(it))-0.5D0*contr(j)+emin)
+ escloc_i=escloc_i+expfac
+ do k=1,2
+ dersc(k)=dersc(k)+Ax(k,j)*expfac
+ enddo
+ if (mixed) dersc12=dersc12+(-Ax(2,j)*Ax(1,j)
+ & +gaussc(1,2,j,it))*expfac
+ dersc(3)=0.0d0
+ enddo
+
+ dersc(1)=dersc(1)/cos(theti)**2
+ dersc12=dersc12/cos(theti)**2
+ escloci=-(dlog(escloc_i)-emin)
+ do j=1,2
+ dersc(j)=dersc(j)/escloc_i
+ enddo
+ if (mixed) dersc12=(dersc12/escloc_i+dersc(2)*dersc(1))
+ return
+ end
+#else
+c----------------------------------------------------------------------------------
+ subroutine esc(escloc)
+C Calculate the local energy of a side chain and its derivatives in the
+C corresponding virtual-bond valence angles THETA and the spherical angles
+C ALPHA and OMEGA derived from AM1 all-atom calculations.
+C added by Urszula Kozlowska. 07/11/2007
+C
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.GEO'
+ include 'COMMON.LOCAL'
+ include 'COMMON.VAR'
+ include 'COMMON.SCROT'
+ include 'COMMON.INTERACT'
+ include 'COMMON.DERIV'
+ include 'COMMON.CHAIN'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.NAMES'
+ include 'COMMON.FFIELD'
+ include 'COMMON.CONTROL'
+ include 'COMMON.VECTORS'
+ double precision x_prime(3),y_prime(3),z_prime(3)
+ & , sumene,dsc_i,dp2_i,x(65),
+ & xx,yy,zz,sumene1,sumene2,sumene3,sumene4,s1,s1_6,s2,s2_6,
+ & de_dxx,de_dyy,de_dzz,de_dt
+ double precision s1_t,s1_6_t,s2_t,s2_6_t
+ double precision
+ & dXX_Ci1(3),dYY_Ci1(3),dZZ_Ci1(3),dXX_Ci(3),
+ & dYY_Ci(3),dZZ_Ci(3),dXX_XYZ(3),dYY_XYZ(3),dZZ_XYZ(3),
+ & dt_dCi(3),dt_dCi1(3)
+ common /sccalc/ time11,time12,time112,theti,it,nlobit
+ delta=0.02d0*pi
+ escloc=0.0D0
+ do i=loc_start,loc_end
+ if (itype(i).eq.ntyp1) cycle
+ costtab(i+1) =dcos(theta(i+1))
+ sinttab(i+1) =dsqrt(1-costtab(i+1)*costtab(i+1))
+ cost2tab(i+1)=dsqrt(0.5d0*(1.0d0+costtab(i+1)))
+ sint2tab(i+1)=dsqrt(0.5d0*(1.0d0-costtab(i+1)))
+ cosfac2=0.5d0/(1.0d0+costtab(i+1))
+ cosfac=dsqrt(cosfac2)
+ sinfac2=0.5d0/(1.0d0-costtab(i+1))
+ sinfac=dsqrt(sinfac2)
+ it=iabs(itype(i))
+ if (it.eq.10) goto 1
+c
+C Compute the axes of tghe local cartesian coordinates system; store in
+c x_prime, y_prime and z_prime
+c
+ do j=1,3
+ x_prime(j) = 0.00
+ y_prime(j) = 0.00
+ z_prime(j) = 0.00
+ enddo
+C write(2,*) "dc_norm", dc_norm(1,i+nres),dc_norm(2,i+nres),
+C & dc_norm(3,i+nres)
+ do j = 1,3
+ x_prime(j) = (dc_norm(j,i) - dc_norm(j,i-1))*cosfac
+ y_prime(j) = (dc_norm(j,i) + dc_norm(j,i-1))*sinfac
+ enddo
+ do j = 1,3
+ z_prime(j) = -uz(j,i-1)*dsign(1.0d0,dfloat(itype(i)))
+ enddo
+c write (2,*) "i",i
+c write (2,*) "x_prime",(x_prime(j),j=1,3)
+c write (2,*) "y_prime",(y_prime(j),j=1,3)
+c write (2,*) "z_prime",(z_prime(j),j=1,3)
+c write (2,*) "xx",scalar(x_prime(1),x_prime(1)),
+c & " xy",scalar(x_prime(1),y_prime(1)),
+c & " xz",scalar(x_prime(1),z_prime(1)),
+c & " yy",scalar(y_prime(1),y_prime(1)),
+c & " yz",scalar(y_prime(1),z_prime(1)),
+c & " zz",scalar(z_prime(1),z_prime(1))
+c
+C Transform the unit vector of the ith side-chain centroid, dC_norm(*,i),
+C to local coordinate system. Store in xx, yy, zz.
+c
+ xx=0.0d0
+ yy=0.0d0
+ zz=0.0d0
+ do j = 1,3
+ xx = xx + x_prime(j)*dc_norm(j,i+nres)
+ yy = yy + y_prime(j)*dc_norm(j,i+nres)
+ zz = zz + z_prime(j)*dc_norm(j,i+nres)
+ enddo
+
+ xxtab(i)=xx
+ yytab(i)=yy
+ zztab(i)=zz
+C
+C Compute the energy of the ith side cbain
+C
+c write (2,*) "xx",xx," yy",yy," zz",zz
+ it=iabs(itype(i))
+ do j = 1,65
+ x(j) = sc_parmin(j,it)
+ enddo
+#ifdef CHECK_COORD
+Cc diagnostics - remove later
+ xx1 = dcos(alph(2))
+ yy1 = dsin(alph(2))*dcos(omeg(2))
+ zz1 = -dsign(1.0d0,itype(i))*dsin(alph(2))*dsin(omeg(2))
+ write(2,'(3f8.1,3f9.3,1x,3f9.3)')
+ & alph(2)*rad2deg,omeg(2)*rad2deg,theta(3)*rad2deg,xx,yy,zz,
+ & xx1,yy1,zz1
+C," --- ", xx_w,yy_w,zz_w
+c end diagnostics
+#endif
+ sumene1= x(1)+ x(2)*xx+ x(3)*yy+ x(4)*zz+ x(5)*xx**2
+ & + x(6)*yy**2+ x(7)*zz**2+ x(8)*xx*zz+ x(9)*xx*yy
+ & + x(10)*yy*zz
+ sumene2= x(11) + x(12)*xx + x(13)*yy + x(14)*zz + x(15)*xx**2
+ & + x(16)*yy**2 + x(17)*zz**2 + x(18)*xx*zz + x(19)*xx*yy
+ & + x(20)*yy*zz
+ sumene3= x(21) +x(22)*xx +x(23)*yy +x(24)*zz +x(25)*xx**2
+ & +x(26)*yy**2 +x(27)*zz**2 +x(28)*xx*zz +x(29)*xx*yy
+ & +x(30)*yy*zz +x(31)*xx**3 +x(32)*yy**3 +x(33)*zz**3
+ & +x(34)*(xx**2)*yy +x(35)*(xx**2)*zz +x(36)*(yy**2)*xx
+ & +x(37)*(yy**2)*zz +x(38)*(zz**2)*xx +x(39)*(zz**2)*yy
+ & +x(40)*xx*yy*zz
+ sumene4= x(41) +x(42)*xx +x(43)*yy +x(44)*zz +x(45)*xx**2
+ & +x(46)*yy**2 +x(47)*zz**2 +x(48)*xx*zz +x(49)*xx*yy
+ & +x(50)*yy*zz +x(51)*xx**3 +x(52)*yy**3 +x(53)*zz**3
+ & +x(54)*(xx**2)*yy +x(55)*(xx**2)*zz +x(56)*(yy**2)*xx
+ & +x(57)*(yy**2)*zz +x(58)*(zz**2)*xx +x(59)*(zz**2)*yy
+ & +x(60)*xx*yy*zz
+ dsc_i = 0.743d0+x(61)
+ dp2_i = 1.9d0+x(62)
+ dscp1=dsqrt(dsc_i**2+dp2_i**2-2*dsc_i*dp2_i
+ & *(xx*cost2tab(i+1)+yy*sint2tab(i+1)))
+ dscp2=dsqrt(dsc_i**2+dp2_i**2-2*dsc_i*dp2_i
+ & *(xx*cost2tab(i+1)-yy*sint2tab(i+1)))
+ s1=(1+x(63))/(0.1d0 + dscp1)
+ s1_6=(1+x(64))/(0.1d0 + dscp1**6)
+ s2=(1+x(65))/(0.1d0 + dscp2)
+ s2_6=(1+x(65))/(0.1d0 + dscp2**6)
+ sumene = ( sumene3*sint2tab(i+1) + sumene1)*(s1+s1_6)
+ & + (sumene4*cost2tab(i+1) +sumene2)*(s2+s2_6)
+c write(2,'(i2," sumene",7f9.3)') i,sumene1,sumene2,sumene3,
+c & sumene4,
+c & dscp1,dscp2,sumene
+c sumene = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
+ escloc = escloc + sumene
+c write (2,*) "escloc",escloc
+c write (2,*) "i",i," escloc",sumene,escloc,it,itype(i),
+c & zz,xx,yy
+ if (.not. calc_grad) goto 1
+#ifdef DEBUG
+C
+C This section to check the numerical derivatives of the energy of ith side
+C chain in xx, yy, zz, and theta. Use the -DDEBUG compiler option or insert
+C #define DEBUG in the code to turn it on.
+C
+ write (2,*) "sumene =",sumene
+ aincr=1.0d-7
+ xxsave=xx
+ xx=xx+aincr
+ write (2,*) xx,yy,zz
+ sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
+ de_dxx_num=(sumenep-sumene)/aincr
+ xx=xxsave
+ write (2,*) "xx+ sumene from enesc=",sumenep
+ yysave=yy
+ yy=yy+aincr
+ write (2,*) xx,yy,zz
+ sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
+ de_dyy_num=(sumenep-sumene)/aincr
+ yy=yysave
+ write (2,*) "yy+ sumene from enesc=",sumenep
+ zzsave=zz
+ zz=zz+aincr
+ write (2,*) xx,yy,zz
+ sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
+ de_dzz_num=(sumenep-sumene)/aincr
+ zz=zzsave
+ write (2,*) "zz+ sumene from enesc=",sumenep
+ costsave=cost2tab(i+1)
+ sintsave=sint2tab(i+1)
+ cost2tab(i+1)=dcos(0.5d0*(theta(i+1)+aincr))
+ sint2tab(i+1)=dsin(0.5d0*(theta(i+1)+aincr))
+ sumenep = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
+ de_dt_num=(sumenep-sumene)/aincr
+ write (2,*) " t+ sumene from enesc=",sumenep
+ cost2tab(i+1)=costsave
+ sint2tab(i+1)=sintsave
+C End of diagnostics section.
+#endif
+C
+C Compute the gradient of esc
+C
+ pom_s1=(1.0d0+x(63))/(0.1d0 + dscp1)**2
+ pom_s16=6*(1.0d0+x(64))/(0.1d0 + dscp1**6)**2
+ pom_s2=(1.0d0+x(65))/(0.1d0 + dscp2)**2
+ pom_s26=6*(1.0d0+x(65))/(0.1d0 + dscp2**6)**2
+ pom_dx=dsc_i*dp2_i*cost2tab(i+1)
+ pom_dy=dsc_i*dp2_i*sint2tab(i+1)
+ pom_dt1=-0.5d0*dsc_i*dp2_i*(xx*sint2tab(i+1)-yy*cost2tab(i+1))
+ pom_dt2=-0.5d0*dsc_i*dp2_i*(xx*sint2tab(i+1)+yy*cost2tab(i+1))
+ pom1=(sumene3*sint2tab(i+1)+sumene1)
+ & *(pom_s1/dscp1+pom_s16*dscp1**4)
+ pom2=(sumene4*cost2tab(i+1)+sumene2)
+ & *(pom_s2/dscp2+pom_s26*dscp2**4)
+ sumene1x=x(2)+2*x(5)*xx+x(8)*zz+ x(9)*yy
+ sumene3x=x(22)+2*x(25)*xx+x(28)*zz+x(29)*yy+3*x(31)*xx**2
+ & +2*x(34)*xx*yy +2*x(35)*xx*zz +x(36)*(yy**2) +x(38)*(zz**2)
+ & +x(40)*yy*zz
+ sumene2x=x(12)+2*x(15)*xx+x(18)*zz+ x(19)*yy
+ sumene4x=x(42)+2*x(45)*xx +x(48)*zz +x(49)*yy +3*x(51)*xx**2
+ & +2*x(54)*xx*yy+2*x(55)*xx*zz+x(56)*(yy**2)+x(58)*(zz**2)
+ & +x(60)*yy*zz
+ de_dxx =(sumene1x+sumene3x*sint2tab(i+1))*(s1+s1_6)
+ & +(sumene2x+sumene4x*cost2tab(i+1))*(s2+s2_6)
+ & +(pom1+pom2)*pom_dx
+#ifdef DEBUG
+ write(2,*), "de_dxx = ", de_dxx,de_dxx_num
+#endif
+C
+ sumene1y=x(3) + 2*x(6)*yy + x(9)*xx + x(10)*zz
+ sumene3y=x(23) +2*x(26)*yy +x(29)*xx +x(30)*zz +3*x(32)*yy**2
+ & +x(34)*(xx**2) +2*x(36)*yy*xx +2*x(37)*yy*zz +x(39)*(zz**2)
+ & +x(40)*xx*zz
+ sumene2y=x(13) + 2*x(16)*yy + x(19)*xx + x(20)*zz
+ sumene4y=x(43)+2*x(46)*yy+x(49)*xx +x(50)*zz
+ & +3*x(52)*yy**2+x(54)*xx**2+2*x(56)*yy*xx +2*x(57)*yy*zz
+ & +x(59)*zz**2 +x(60)*xx*zz
+ de_dyy =(sumene1y+sumene3y*sint2tab(i+1))*(s1+s1_6)
+ & +(sumene2y+sumene4y*cost2tab(i+1))*(s2+s2_6)
+ & +(pom1-pom2)*pom_dy
+#ifdef DEBUG
+ write(2,*), "de_dyy = ", de_dyy,de_dyy_num
+#endif
+C
+ de_dzz =(x(24) +2*x(27)*zz +x(28)*xx +x(30)*yy
+ & +3*x(33)*zz**2 +x(35)*xx**2 +x(37)*yy**2 +2*x(38)*zz*xx
+ & +2*x(39)*zz*yy +x(40)*xx*yy)*sint2tab(i+1)*(s1+s1_6)
+ & +(x(4) + 2*x(7)*zz+ x(8)*xx + x(10)*yy)*(s1+s1_6)
+ & +(x(44)+2*x(47)*zz +x(48)*xx +x(50)*yy +3*x(53)*zz**2
+ & +x(55)*xx**2 +x(57)*(yy**2)+2*x(58)*zz*xx +2*x(59)*zz*yy
+ & +x(60)*xx*yy)*cost2tab(i+1)*(s2+s2_6)
+ & + ( x(14) + 2*x(17)*zz+ x(18)*xx + x(20)*yy)*(s2+s2_6)
+#ifdef DEBUG
+ write(2,*), "de_dzz = ", de_dzz,de_dzz_num
+#endif
+C
+ de_dt = 0.5d0*sumene3*cost2tab(i+1)*(s1+s1_6)
+ & -0.5d0*sumene4*sint2tab(i+1)*(s2+s2_6)
+ & +pom1*pom_dt1+pom2*pom_dt2
+#ifdef DEBUG
+ write(2,*), "de_dt = ", de_dt,de_dt_num
+#endif
+c
+C
+ cossc=scalar(dc_norm(1,i),dc_norm(1,i+nres))
+ cossc1=scalar(dc_norm(1,i-1),dc_norm(1,i+nres))
+ cosfac2xx=cosfac2*xx
+ sinfac2yy=sinfac2*yy
+ do k = 1,3
+ dt_dCi(k) = -(dc_norm(k,i-1)+costtab(i+1)*dc_norm(k,i))*
+ & vbld_inv(i+1)
+ dt_dCi1(k)= -(dc_norm(k,i)+costtab(i+1)*dc_norm(k,i-1))*
+ & vbld_inv(i)
+ pom=(dC_norm(k,i+nres)-cossc*dC_norm(k,i))*vbld_inv(i+1)
+ pom1=(dC_norm(k,i+nres)-cossc1*dC_norm(k,i-1))*vbld_inv(i)
+c write (iout,*) "i",i," k",k," pom",pom," pom1",pom1,
+c & " dt_dCi",dt_dCi(k)," dt_dCi1",dt_dCi1(k)
+c write (iout,*) "dC_norm",(dC_norm(j,i),j=1,3),
+c & (dC_norm(j,i-1),j=1,3)," vbld_inv",vbld_inv(i+1),vbld_inv(i)
+ dXX_Ci(k)=pom*cosfac-dt_dCi(k)*cosfac2xx
+ dXX_Ci1(k)=-pom1*cosfac-dt_dCi1(k)*cosfac2xx
+ dYY_Ci(k)=pom*sinfac+dt_dCi(k)*sinfac2yy
+ dYY_Ci1(k)=pom1*sinfac+dt_dCi1(k)*sinfac2yy
+ dZZ_Ci1(k)=0.0d0
+ dZZ_Ci(k)=0.0d0
+ do j=1,3
+ dZZ_Ci(k)=dZZ_Ci(k)-uzgrad(j,k,2,i-1)
+ & *dsign(1.0d0,dfloat(itype(i)))*dC_norm(j,i+nres)
+ dZZ_Ci1(k)=dZZ_Ci1(k)-uzgrad(j,k,1,i-1)
+ & *dsign(1.0d0,dfloat(itype(i)))*dC_norm(j,i+nres)
+ enddo
+
+ dXX_XYZ(k)=vbld_inv(i+nres)*(x_prime(k)-xx*dC_norm(k,i+nres))
+ dYY_XYZ(k)=vbld_inv(i+nres)*(y_prime(k)-yy*dC_norm(k,i+nres))
+ dZZ_XYZ(k)=vbld_inv(i+nres)*(z_prime(k)-zz*dC_norm(k,i+nres))
+c
+ dt_dCi(k) = -dt_dCi(k)/sinttab(i+1)
+ dt_dCi1(k)= -dt_dCi1(k)/sinttab(i+1)
+ enddo
+
+ do k=1,3
+ dXX_Ctab(k,i)=dXX_Ci(k)
+ dXX_C1tab(k,i)=dXX_Ci1(k)
+ dYY_Ctab(k,i)=dYY_Ci(k)
+ dYY_C1tab(k,i)=dYY_Ci1(k)
+ dZZ_Ctab(k,i)=dZZ_Ci(k)
+ dZZ_C1tab(k,i)=dZZ_Ci1(k)
+ dXX_XYZtab(k,i)=dXX_XYZ(k)
+ dYY_XYZtab(k,i)=dYY_XYZ(k)
+ dZZ_XYZtab(k,i)=dZZ_XYZ(k)
+ enddo
+
+ do k = 1,3
+c write (iout,*) "k",k," dxx_ci1",dxx_ci1(k)," dyy_ci1",
+c & dyy_ci1(k)," dzz_ci1",dzz_ci1(k)
+c write (iout,*) "k",k," dxx_ci",dxx_ci(k)," dyy_ci",
+c & dyy_ci(k)," dzz_ci",dzz_ci(k)
+c write (iout,*) "k",k," dt_dci",dt_dci(k)," dt_dci",
+c & dt_dci(k)
+c write (iout,*) "k",k," dxx_XYZ",dxx_XYZ(k)," dyy_XYZ",
+c & dyy_XYZ(k)," dzz_XYZ",dzz_XYZ(k)
+ gscloc(k,i-1)=gscloc(k,i-1)+de_dxx*dxx_ci1(k)
+ & +de_dyy*dyy_ci1(k)+de_dzz*dzz_ci1(k)+de_dt*dt_dCi1(k)
+ gscloc(k,i)=gscloc(k,i)+de_dxx*dxx_Ci(k)
+ & +de_dyy*dyy_Ci(k)+de_dzz*dzz_Ci(k)+de_dt*dt_dCi(k)
+ gsclocx(k,i)= de_dxx*dxx_XYZ(k)
+ & +de_dyy*dyy_XYZ(k)+de_dzz*dzz_XYZ(k)
+ enddo
+c write(iout,*) "ENERGY GRAD = ", (gscloc(k,i-1),k=1,3),
+c & (gscloc(k,i),k=1,3),(gsclocx(k,i),k=1,3)
+
+C to check gradient call subroutine check_grad
+
+ 1 continue
+ enddo
+ return
+ end
+#endif
+c------------------------------------------------------------------------------
+ subroutine gcont(rij,r0ij,eps0ij,delta,fcont,fprimcont)
+C
+C This procedure calculates two-body contact function g(rij) and its derivative:
+C
+C eps0ij ! x < -1
+C g(rij) = esp0ij*(-0.9375*x+0.625*x**3-0.1875*x**5) ! -1 =< x =< 1
+C 0 ! x > 1
+C
+C where x=(rij-r0ij)/delta
+C
+C rij - interbody distance, r0ij - contact distance, eps0ij - contact energy
+C
+ implicit none
+ double precision rij,r0ij,eps0ij,fcont,fprimcont
+ double precision x,x2,x4,delta
+c delta=0.02D0*r0ij
+c delta=0.2D0*r0ij
+ x=(rij-r0ij)/delta
+ if (x.lt.-1.0D0) then
+ fcont=eps0ij
+ fprimcont=0.0D0
+ else if (x.le.1.0D0) then
+ x2=x*x
+ x4=x2*x2
+ fcont=eps0ij*(x*(-0.9375D0+0.6250D0*x2-0.1875D0*x4)+0.5D0)
+ fprimcont=eps0ij * (-0.9375D0+1.8750D0*x2-0.9375D0*x4)/delta
+ else
+ fcont=0.0D0
+ fprimcont=0.0D0
+ endif
+ return
+ end
+c------------------------------------------------------------------------------
+ subroutine splinthet(theti,delta,ss,ssder)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.VAR'
+ include 'COMMON.GEO'
+ thetup=pi-delta
+ thetlow=delta
+ if (theti.gt.pipol) then
+ call gcont(theti,thetup,1.0d0,delta,ss,ssder)
+ else
+ call gcont(-theti,-thetlow,1.0d0,delta,ss,ssder)
+ ssder=-ssder
+ endif
+ return
+ end
+c------------------------------------------------------------------------------
+ subroutine spline1(x,x0,delta,f0,f1,fprim0,f,fprim)
+ implicit none
+ double precision x,x0,delta,f0,f1,fprim0,f,fprim
+ double precision ksi,ksi2,ksi3,a1,a2,a3
+ a1=fprim0*delta/(f1-f0)
+ a2=3.0d0-2.0d0*a1
+ a3=a1-2.0d0
+ ksi=(x-x0)/delta
+ ksi2=ksi*ksi
+ ksi3=ksi2*ksi
+ f=f0+(f1-f0)*ksi*(a1+ksi*(a2+a3*ksi))
+ fprim=(f1-f0)/delta*(a1+ksi*(2*a2+3*ksi*a3))
+ return
+ end
+c------------------------------------------------------------------------------
+ subroutine spline2(x,x0,delta,f0x,f1x,fprim0x,fx)
+ implicit none
+ double precision x,x0,delta,f0x,f1x,fprim0x,fx
+ double precision ksi,ksi2,ksi3,a1,a2,a3
+ ksi=(x-x0)/delta
+ ksi2=ksi*ksi
+ ksi3=ksi2*ksi
+ a1=fprim0x*delta
+ a2=3*(f1x-f0x)-2*fprim0x*delta
+ a3=fprim0x*delta-2*(f1x-f0x)
+ fx=f0x+a1*ksi+a2*ksi2+a3*ksi3
+ return
+ end
+C-----------------------------------------------------------------------------
+#ifdef CRYST_TOR
+C-----------------------------------------------------------------------------
+ subroutine etor(etors,fact)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.VAR'
+ include 'COMMON.GEO'
+ include 'COMMON.LOCAL'
+ include 'COMMON.TORSION'
+ include 'COMMON.INTERACT'
+ include 'COMMON.DERIV'
+ include 'COMMON.CHAIN'
+ include 'COMMON.NAMES'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.FFIELD'
+ include 'COMMON.TORCNSTR'
+ logical lprn
+C Set lprn=.true. for debugging
+ lprn=.false.
+c lprn=.true.
+ etors=0.0D0
+ do i=iphi_start,iphi_end
+ if (itype(i-2).eq.ntyp1 .or. itype(i-1).eq.ntyp1
+ & .or. itype(i).eq.ntyp1) cycle
+ itori=itortyp(itype(i-2))
+ itori1=itortyp(itype(i-1))
+ phii=phi(i)
+ gloci=0.0D0
+C Proline-Proline pair is a special case...
+ if (itori.eq.3 .and. itori1.eq.3) then
+ if (phii.gt.-dwapi3) then
+ cosphi=dcos(3*phii)
+ fac=1.0D0/(1.0D0-cosphi)
+ etorsi=v1(1,3,3)*fac
+ etorsi=etorsi+etorsi
+ etors=etors+etorsi-v1(1,3,3)
+ gloci=gloci-3*fac*etorsi*dsin(3*phii)
+ endif
+ do j=1,3
+ v1ij=v1(j+1,itori,itori1)
+ v2ij=v2(j+1,itori,itori1)
+ cosphi=dcos(j*phii)
+ sinphi=dsin(j*phii)
+ etors=etors+v1ij*cosphi+v2ij*sinphi+dabs(v1ij)+dabs(v2ij)
+ gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
+ enddo
+ else
+ do j=1,nterm_old
+ v1ij=v1(j,itori,itori1)
+ v2ij=v2(j,itori,itori1)
+ cosphi=dcos(j*phii)
+ sinphi=dsin(j*phii)
+ etors=etors+v1ij*cosphi+v2ij*sinphi+dabs(v1ij)+dabs(v2ij)
+ gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
+ enddo
+ endif
+ if (lprn)
+ & write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)')
+ & restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1,
+ & (v1(j,itori,itori1),j=1,6),(v2(j,itori,itori1),j=1,6)
+ gloc(i-3,icg)=gloc(i-3,icg)+wtor*fact*gloci
+c write (iout,*) 'i=',i,' gloc=',gloc(i-3,icg)
+ enddo
+ return
+ end
+c------------------------------------------------------------------------------
+#else
+ subroutine etor(etors,fact)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.VAR'
+ include 'COMMON.GEO'
+ include 'COMMON.LOCAL'
+ include 'COMMON.TORSION'
+ include 'COMMON.INTERACT'
+ include 'COMMON.DERIV'
+ include 'COMMON.CHAIN'
+ include 'COMMON.NAMES'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.FFIELD'
+ include 'COMMON.TORCNSTR'
+ logical lprn
+C Set lprn=.true. for debugging
+ lprn=.false.
+c lprn=.true.
+ etors=0.0D0
+ do i=iphi_start,iphi_end
+ if (i.le.2) cycle
+ if (itype(i-2).eq.ntyp1.or. itype(i-1).eq.ntyp1
+ & .or. itype(i).eq.ntyp1 .or. itype(i-3).eq.ntyp1) cycle
+C if (itype(i-2).eq.ntyp1 .or. itype(i-1).eq.ntyp1
+C & .or. itype(i).eq.ntyp1) cycle
+ if (itel(i-2).eq.0 .or. itel(i-1).eq.0) goto 1215
+ if (iabs(itype(i)).eq.20) then
+ iblock=2
+ else
+ iblock=1
+ endif
+ itori=itortyp(itype(i-2))
+ itori1=itortyp(itype(i-1))
+ phii=phi(i)
+ gloci=0.0D0
+C Regular cosine and sine terms
+ do j=1,nterm(itori,itori1,iblock)
+ v1ij=v1(j,itori,itori1,iblock)
+ v2ij=v2(j,itori,itori1,iblock)
+ cosphi=dcos(j*phii)
+ sinphi=dsin(j*phii)
+ etors=etors+v1ij*cosphi+v2ij*sinphi
+ gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
+ enddo
+C Lorentz terms
+C v1
+C E = SUM ----------------------------------- - v1
+C [v2 cos(phi/2)+v3 sin(phi/2)]^2 + 1
+C
+ cosphi=dcos(0.5d0*phii)
+ sinphi=dsin(0.5d0*phii)
+ do j=1,nlor(itori,itori1,iblock)
+ vl1ij=vlor1(j,itori,itori1)
+ vl2ij=vlor2(j,itori,itori1)
+ vl3ij=vlor3(j,itori,itori1)
+ pom=vl2ij*cosphi+vl3ij*sinphi
+ pom1=1.0d0/(pom*pom+1.0d0)
+ etors=etors+vl1ij*pom1
+c if (energy_dec) etors_ii=etors_ii+
+c & vl1ij*pom1
+ pom=-pom*pom1*pom1
+ gloci=gloci+vl1ij*(vl3ij*cosphi-vl2ij*sinphi)*pom
+ enddo
+C Subtract the constant term
+ etors=etors-v0(itori,itori1,iblock)
+ if (lprn)
+ & write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)')
+ & restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1,
+ & (v1(j,itori,itori1,1),j=1,6),(v2(j,itori,itori1,1),j=1,6)
+ gloc(i-3,icg)=gloc(i-3,icg)+wtor*fact*gloci
+c write (iout,*) 'i=',i,' gloc=',gloc(i-3,icg)
+ 1215 continue
+ enddo
+ return
+ end
+c----------------------------------------------------------------------------
+ subroutine etor_d(etors_d,fact2)
+C 6/23/01 Compute double torsional energy
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.VAR'
+ include 'COMMON.GEO'
+ include 'COMMON.LOCAL'
+ include 'COMMON.TORSION'
+ include 'COMMON.INTERACT'
+ include 'COMMON.DERIV'
+ include 'COMMON.CHAIN'
+ include 'COMMON.NAMES'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.FFIELD'
+ include 'COMMON.TORCNSTR'
+ logical lprn
+C Set lprn=.true. for debugging
+ lprn=.false.
+c lprn=.true.
+ etors_d=0.0D0
+ do i=iphi_start,iphi_end-1
+ if (i.le.3) cycle
+C if (itype(i-2).eq.ntyp1.or. itype(i-1).eq.ntyp1
+C & .or. itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1) cycle
+ if ((itype(i-2).eq.ntyp1).or.itype(i-3).eq.ntyp1.or.
+ & (itype(i-1).eq.ntyp1).or.(itype(i).eq.ntyp1).or.
+ & (itype(i+1).eq.ntyp1)) cycle
+ if (itel(i-2).eq.0 .or. itel(i-1).eq.0 .or. itel(i).eq.0)
+ & goto 1215
+ itori=itortyp(itype(i-2))
+ itori1=itortyp(itype(i-1))
+ itori2=itortyp(itype(i))
+ phii=phi(i)
+ phii1=phi(i+1)
+ gloci1=0.0D0
+ gloci2=0.0D0
+ iblock=1
+ if (iabs(itype(i+1)).eq.20) iblock=2
+C Regular cosine and sine terms
+ do j=1,ntermd_1(itori,itori1,itori2,iblock)
+ v1cij=v1c(1,j,itori,itori1,itori2,iblock)
+ v1sij=v1s(1,j,itori,itori1,itori2,iblock)
+ v2cij=v1c(2,j,itori,itori1,itori2,iblock)
+ v2sij=v1s(2,j,itori,itori1,itori2,iblock)
+ cosphi1=dcos(j*phii)
+ sinphi1=dsin(j*phii)
+ cosphi2=dcos(j*phii1)
+ sinphi2=dsin(j*phii1)
+ etors_d=etors_d+v1cij*cosphi1+v1sij*sinphi1+
+ & v2cij*cosphi2+v2sij*sinphi2
+ gloci1=gloci1+j*(v1sij*cosphi1-v1cij*sinphi1)
+ gloci2=gloci2+j*(v2sij*cosphi2-v2cij*sinphi2)
+ enddo
+ do k=2,ntermd_2(itori,itori1,itori2,iblock)
+ do l=1,k-1
+ v1cdij = v2c(k,l,itori,itori1,itori2,iblock)
+ v2cdij = v2c(l,k,itori,itori1,itori2,iblock)
+ v1sdij = v2s(k,l,itori,itori1,itori2,iblock)
+ v2sdij = v2s(l,k,itori,itori1,itori2,iblock)
+ cosphi1p2=dcos(l*phii+(k-l)*phii1)
+ cosphi1m2=dcos(l*phii-(k-l)*phii1)
+ sinphi1p2=dsin(l*phii+(k-l)*phii1)
+ sinphi1m2=dsin(l*phii-(k-l)*phii1)
+ etors_d=etors_d+v1cdij*cosphi1p2+v2cdij*cosphi1m2+
+ & v1sdij*sinphi1p2+v2sdij*sinphi1m2
+ gloci1=gloci1+l*(v1sdij*cosphi1p2+v2sdij*cosphi1m2
+ & -v1cdij*sinphi1p2-v2cdij*sinphi1m2)
+ gloci2=gloci2+(k-l)*(v1sdij*cosphi1p2-v2sdij*cosphi1m2
+ & -v1cdij*sinphi1p2+v2cdij*sinphi1m2)
+ enddo
+ enddo
+ gloc(i-3,icg)=gloc(i-3,icg)+wtor_d*fact2*gloci1
+ gloc(i-2,icg)=gloc(i-2,icg)+wtor_d*fact2*gloci2
+ 1215 continue
+ enddo
+ return
+ end
+#endif
+c---------------------------------------------------------------------------
+C The rigorous attempt to derive energy function
+ subroutine etor_kcc(etors,fact)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.VAR'
+ include 'COMMON.GEO'
+ include 'COMMON.LOCAL'
+ include 'COMMON.TORSION'
+ include 'COMMON.INTERACT'
+ include 'COMMON.DERIV'
+ include 'COMMON.CHAIN'
+ include 'COMMON.NAMES'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.FFIELD'
+ include 'COMMON.TORCNSTR'
+ include 'COMMON.CONTROL'
+ double precision c1(0:maxval_kcc),c2(0:maxval_kcc)
+ logical lprn
+c double precision thybt1(maxtermkcc),thybt2(maxtermkcc)
+C Set lprn=.true. for debugging
+ lprn=energy_dec
+c lprn=.true.
+C print *,"wchodze kcc"
+ if (lprn) write (iout,*) "etor_kcc tor_mode",tor_mode
+ etors=0.0D0
+ do i=iphi_start,iphi_end
+C ANY TWO ARE DUMMY ATOMS in row CYCLE
+c if (((itype(i-3).eq.ntyp1).and.(itype(i-2).eq.ntyp1)).or.
+c & ((itype(i-2).eq.ntyp1).and.(itype(i-1).eq.ntyp1)) .or.
+c & ((itype(i-1).eq.ntyp1).and.(itype(i).eq.ntyp1))) cycle
+ if (itype(i-2).eq.ntyp1.or. itype(i-1).eq.ntyp1
+ & .or. itype(i).eq.ntyp1 .or. itype(i-3).eq.ntyp1) cycle
+ itori=itortyp(itype(i-2))
+ itori1=itortyp(itype(i-1))
+ phii=phi(i)
+ glocig=0.0D0
+ glocit1=0.0d0
+ glocit2=0.0d0
+C to avoid multiple devision by 2
+c theti22=0.5d0*theta(i)
+C theta 12 is the theta_1 /2
+C theta 22 is theta_2 /2
+c theti12=0.5d0*theta(i-1)
+C and appropriate sinus function
+ sinthet1=dsin(theta(i-1))
+ sinthet2=dsin(theta(i))
+ costhet1=dcos(theta(i-1))
+ costhet2=dcos(theta(i))
+C to speed up lets store its mutliplication
+ sint1t2=sinthet2*sinthet1
+ sint1t2n=1.0d0
+C \sum_{i=1}^n (sin(theta_1) * sin(theta_2))^n * (c_n* cos(n*gamma)
+C +d_n*sin(n*gamma)) *
+C \sum_{i=1}^m (1+a_m*Tb_m(cos(theta_1 /2))+b_m*Tb_m(cos(theta_2 /2)))
+C we have two sum 1) Non-Chebyshev which is with n and gamma
+ nval=nterm_kcc_Tb(itori,itori1)
+ c1(0)=0.0d0
+ c2(0)=0.0d0
+ c1(1)=1.0d0
+ c2(1)=1.0d0
+ do j=2,nval
+ c1(j)=c1(j-1)*costhet1
+ c2(j)=c2(j-1)*costhet2
+ enddo
+ etori=0.0d0
+ do j=1,nterm_kcc(itori,itori1)
+ cosphi=dcos(j*phii)
+ sinphi=dsin(j*phii)
+ sint1t2n1=sint1t2n
+ sint1t2n=sint1t2n*sint1t2
+ sumvalc=0.0d0
+ gradvalct1=0.0d0
+ gradvalct2=0.0d0
+ do k=1,nval
+ do l=1,nval
+ sumvalc=sumvalc+v1_kcc(l,k,j,itori1,itori)*c1(k)*c2(l)
+ gradvalct1=gradvalct1+
+ & (k-1)*v1_kcc(l,k,j,itori1,itori)*c1(k-1)*c2(l)
+ gradvalct2=gradvalct2+
+ & (l-1)*v1_kcc(l,k,j,itori1,itori)*c1(k)*c2(l-1)
+ enddo
+ enddo
+ gradvalct1=-gradvalct1*sinthet1
+ gradvalct2=-gradvalct2*sinthet2
+ sumvals=0.0d0
+ gradvalst1=0.0d0
+ gradvalst2=0.0d0
+ do k=1,nval
+ do l=1,nval
+ sumvals=sumvals+v2_kcc(l,k,j,itori1,itori)*c1(k)*c2(l)
+ gradvalst1=gradvalst1+
+ & (k-1)*v2_kcc(l,k,j,itori1,itori)*c1(k-1)*c2(l)
+ gradvalst2=gradvalst2+
+ & (l-1)*v2_kcc(l,k,j,itori1,itori)*c1(k)*c2(l-1)
+ enddo
+ enddo
+ gradvalst1=-gradvalst1*sinthet1
+ gradvalst2=-gradvalst2*sinthet2
+ etori=etori+sint1t2n*(sumvalc*cosphi+sumvals*sinphi)
+C glocig is the gradient local i site in gamma
+ glocig=glocig+j*sint1t2n*(sumvals*cosphi-sumvalc*sinphi)
+C now gradient over theta_1
+ glocit1=glocit1+sint1t2n*(gradvalct1*cosphi+gradvalst1*sinphi)
+ & +j*sint1t2n1*costhet1*sinthet2*(sumvalc*cosphi+sumvals*sinphi)
+ glocit2=glocit2+sint1t2n*(gradvalct2*cosphi+gradvalst2*sinphi)
+ & +j*sint1t2n1*sinthet1*costhet2*(sumvalc*cosphi+sumvals*sinphi)
+ enddo ! j
+ etors=etors+etori
+C derivative over gamma
+ gloc(i-3,icg)=gloc(i-3,icg)+wtor*glocig
+C derivative over theta1
+ gloc(nphi+i-3,icg)=gloc(nphi+i-3,icg)+wtor*glocit1
+C now derivative over theta2
+ gloc(nphi+i-2,icg)=gloc(nphi+i-2,icg)+wtor*glocit2
+ if (lprn)
+ & write (iout,*) i-2,i-1,itype(i-2),itype(i-1),itori,itori1,
+ & theta(i-1)*rad2deg,theta(i)*rad2deg,phii*rad2deg,etori
+ enddo
+ return
+ end
+c---------------------------------------------------------------------------------------------
+ subroutine etor_constr(edihcnstr)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.VAR'
+ include 'COMMON.GEO'
+ include 'COMMON.LOCAL'
+ include 'COMMON.TORSION'
+ include 'COMMON.INTERACT'
+ include 'COMMON.DERIV'
+ include 'COMMON.CHAIN'
+ include 'COMMON.NAMES'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.FFIELD'
+ include 'COMMON.TORCNSTR'
+ include 'COMMON.CONTROL'
+! 6/20/98 - dihedral angle constraints
+ edihcnstr=0.0d0
+c do i=1,ndih_constr
+c write (iout,*) "idihconstr_start",idihconstr_start,
+c & " idihconstr_end",idihconstr_end
+ if (raw_psipred) then
+ do i=idihconstr_start,idihconstr_end
+ itori=idih_constr(i)
+ phii=phi(itori)
+ gaudih_i=vpsipred(1,i)
+ gauder_i=0.0d0
+ do j=1,2
+ s = sdihed(j,i)
+ cos_i=(1.0d0-dcos(phii-phibound(j,i)))/s**2
+ dexpcos_i=dexp(-cos_i*cos_i)
+ gaudih_i=gaudih_i+vpsipred(j+1,i)*dexpcos_i
+ gauder_i=gauder_i-2*vpsipred(j+1,i)*dsin(phii-phibound(j,i))
+ & *cos_i*dexpcos_i/s**2
+ enddo
+ edihcnstr=edihcnstr-wdihc*dlog(gaudih_i)
+ gloc(itori-3,icg)=gloc(itori-3,icg)-wdihc*gauder_i/gaudih_i
+ if (energy_dec)
+ & write (iout,'(2i5,f8.3,f8.5,2(f8.5,2f8.3),f10.5)')
+ & i,itori,phii*rad2deg,vpsipred(1,i),vpsipred(2,i),
+ & phibound(1,i)*rad2deg,sdihed(1,i)*rad2deg,vpsipred(3,i),
+ & phibound(2,i)*rad2deg,sdihed(2,i)*rad2deg,
+ & -wdihc*dlog(gaudih_i)
+ enddo
+ else
+ do i=idihconstr_start,idihconstr_end
+ itori=idih_constr(i)
+ phii=phi(itori)
+ difi=pinorm(phii-phi0(i))
+ if (difi.gt.drange(i)) then
+ difi=difi-drange(i)
+ edihcnstr=edihcnstr+0.25d0*ftors(i)*difi**4
+ gloc(itori-3,icg)=gloc(itori-3,icg)+ftors(i)*difi**3
+ else if (difi.lt.-drange(i)) then
+ difi=difi+drange(i)
+ edihcnstr=edihcnstr+0.25d0*ftors(i)*difi**4
+ gloc(itori-3,icg)=gloc(itori-3,icg)+ftors(i)*difi**3
+ else
+ difi=0.0
+ endif
+ enddo
+ endif
+ return
+ end
+c----------------------------------------------------------------------------
+C The rigorous attempt to derive energy function
+ subroutine ebend_kcc(etheta)
+
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.VAR'
+ include 'COMMON.GEO'
+ include 'COMMON.LOCAL'
+ include 'COMMON.TORSION'
+ include 'COMMON.INTERACT'
+ include 'COMMON.DERIV'
+ include 'COMMON.CHAIN'
+ include 'COMMON.NAMES'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.FFIELD'
+ include 'COMMON.TORCNSTR'
+ include 'COMMON.CONTROL'
+ logical lprn
+ double precision thybt1(maxang_kcc)
+C Set lprn=.true. for debugging
+ lprn=energy_dec
+c lprn=.true.
+C print *,"wchodze kcc"
+ if (lprn) write (iout,*) "ebend_kcc tor_mode",tor_mode
+ etheta=0.0D0
+ do i=ithet_start,ithet_end
+c print *,i,itype(i-1),itype(i),itype(i-2)
+ if ((itype(i-1).eq.ntyp1).or.itype(i-2).eq.ntyp1
+ & .or.itype(i).eq.ntyp1) cycle
+ iti=iabs(itortyp(itype(i-1)))
+ sinthet=dsin(theta(i))
+ costhet=dcos(theta(i))
+ do j=1,nbend_kcc_Tb(iti)
+ thybt1(j)=v1bend_chyb(j,iti)
+ enddo
+ sumth1thyb=v1bend_chyb(0,iti)+
+ & tschebyshev(1,nbend_kcc_Tb(iti),thybt1(1),costhet)
+ if (lprn) write (iout,*) i-1,itype(i-1),iti,theta(i)*rad2deg,
+ & sumth1thyb
+ ihelp=nbend_kcc_Tb(iti)-1
+ gradthybt1=gradtschebyshev(0,ihelp,thybt1(1),costhet)
+ etheta=etheta+sumth1thyb
+C print *,sumth1thyb,gradthybt1,sinthet*(-0.5d0)
+ gloc(nphi+i-2,icg)=gloc(nphi+i-2,icg)-wang*gradthybt1*sinthet
+ enddo
+ return
+ end
+c-------------------------------------------------------------------------------------
+ subroutine etheta_constr(ethetacnstr)
+
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.VAR'
+ include 'COMMON.GEO'
+ include 'COMMON.LOCAL'
+ include 'COMMON.TORSION'
+ include 'COMMON.INTERACT'
+ include 'COMMON.DERIV'
+ include 'COMMON.CHAIN'
+ include 'COMMON.NAMES'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.FFIELD'
+ include 'COMMON.TORCNSTR'
+ include 'COMMON.CONTROL'
+ ethetacnstr=0.0d0
+C print *,ithetaconstr_start,ithetaconstr_end,"TU"
+ do i=ithetaconstr_start,ithetaconstr_end
+ itheta=itheta_constr(i)
+ thetiii=theta(itheta)
+ difi=pinorm(thetiii-theta_constr0(i))
+ if (difi.gt.theta_drange(i)) then
+ difi=difi-theta_drange(i)
+ ethetacnstr=ethetacnstr+0.25d0*for_thet_constr(i)*difi**4
+ gloc(itheta+nphi-2,icg)=gloc(itheta+nphi-2,icg)
+ & +for_thet_constr(i)*difi**3
+ else if (difi.lt.-drange(i)) then
+ difi=difi+drange(i)
+ ethetacnstr=ethetacnstr+0.25d0*for_thet_constr(i)*difi**4
+ gloc(itheta+nphi-2,icg)=gloc(itheta+nphi-2,icg)
+ & +for_thet_constr(i)*difi**3
+ else
+ difi=0.0
+ endif
+ if (energy_dec) then
+ write (iout,'(a6,2i5,4f8.3,2e14.5)') "ethetc",
+ & i,itheta,rad2deg*thetiii,
+ & rad2deg*theta_constr0(i), rad2deg*theta_drange(i),
+ & rad2deg*difi,0.25d0*for_thet_constr(i)*difi**4,
+ & gloc(itheta+nphi-2,icg)
+ endif
+ enddo
+ return
+ end
+c------------------------------------------------------------------------------
+c------------------------------------------------------------------------------
+ subroutine eback_sc_corr(esccor)
+c 7/21/2007 Correlations between the backbone-local and side-chain-local
+c conformational states; temporarily implemented as differences
+c between UNRES torsional potentials (dependent on three types of
+c residues) and the torsional potentials dependent on all 20 types
+c of residues computed from AM1 energy surfaces of terminally-blocked
+c amino-acid residues.
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.VAR'
+ include 'COMMON.GEO'
+ include 'COMMON.LOCAL'
+ include 'COMMON.TORSION'
+ include 'COMMON.SCCOR'
+ include 'COMMON.INTERACT'
+ include 'COMMON.DERIV'
+ include 'COMMON.CHAIN'
+ include 'COMMON.NAMES'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.FFIELD'
+ include 'COMMON.CONTROL'
+ logical lprn
+C Set lprn=.true. for debugging
+ lprn=.false.
+c lprn=.true.
+c write (iout,*) "EBACK_SC_COR",iphi_start,iphi_end,nterm_sccor
+ esccor=0.0D0
+ do i=itau_start,itau_end
+ if ((itype(i-2).eq.ntyp1).or.(itype(i-1).eq.ntyp1)) cycle
+ esccor_ii=0.0D0
+ isccori=isccortyp(itype(i-2))
+ isccori1=isccortyp(itype(i-1))
+ phii=phi(i)
+ do intertyp=1,3 !intertyp
+cc Added 09 May 2012 (Adasko)
+cc Intertyp means interaction type of backbone mainchain correlation:
+c 1 = SC...Ca...Ca...Ca
+c 2 = Ca...Ca...Ca...SC
+c 3 = SC...Ca...Ca...SCi
+ gloci=0.0D0
+ if (((intertyp.eq.3).and.((itype(i-2).eq.10).or.
+ & (itype(i-1).eq.10).or.(itype(i-2).eq.ntyp1).or.
+ & (itype(i-1).eq.ntyp1)))
+ & .or. ((intertyp.eq.1).and.((itype(i-2).eq.10)
+ & .or.(itype(i-2).eq.ntyp1).or.(itype(i-1).eq.ntyp1)
+ & .or.(itype(i).eq.ntyp1)))
+ & .or.((intertyp.eq.2).and.((itype(i-1).eq.10).or.
+ & (itype(i-1).eq.ntyp1).or.(itype(i-2).eq.ntyp1).or.
+ & (itype(i-3).eq.ntyp1)))) cycle
+ if ((intertyp.eq.2).and.(i.eq.4).and.(itype(1).eq.ntyp1)) cycle
+ if ((intertyp.eq.1).and.(i.eq.nres).and.(itype(nres).eq.ntyp1))
+ & cycle
+ do j=1,nterm_sccor(isccori,isccori1)
+ v1ij=v1sccor(j,intertyp,isccori,isccori1)
+ v2ij=v2sccor(j,intertyp,isccori,isccori1)
+ cosphi=dcos(j*tauangle(intertyp,i))
+ sinphi=dsin(j*tauangle(intertyp,i))
+ esccor=esccor+v1ij*cosphi+v2ij*sinphi
+ gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
+ enddo
+C write (iout,*)"EBACK_SC_COR",esccor,i
+c write (iout,*) "EBACK_SC_COR",i,v1ij*cosphi+v2ij*sinphi,intertyp,
+c & nterm_sccor(isccori,isccori1),isccori,isccori1
+c gloc_sc(intertyp,i-3,icg)=gloc_sc(intertyp,i-3,icg)+wsccor*gloci
+ if (lprn)
+ & write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)')
+ & restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1,
+ & (v1sccor(j,1,itori,itori1),j=1,6)
+ & ,(v2sccor(j,1,itori,itori1),j=1,6)
+c gsccor_loc(i-3)=gloci
+ enddo !intertyp
+ enddo
+ return
+ end
+c------------------------------------------------------------------------------
+ subroutine multibody(ecorr)
+C This subroutine calculates multi-body contributions to energy following
+C the idea of Skolnick et al. If side chains I and J make a contact and
+C at the same time side chains I+1 and J+1 make a contact, an extra
+C contribution equal to sqrt(eps(i,j)*eps(i+1,j+1)) is added.
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.DERIV'
+ include 'COMMON.INTERACT'
+ include 'COMMON.CONTACTS'
+ double precision gx(3),gx1(3)
+ logical lprn
+
+C Set lprn=.true. for debugging
+ lprn=.false.
+
+ if (lprn) then
+ write (iout,'(a)') 'Contact function values:'
+ do i=nnt,nct-2
+ write (iout,'(i2,20(1x,i2,f10.5))')
+ & i,(jcont(j,i),facont(j,i),j=1,num_cont(i))
+ enddo
+ endif
+ ecorr=0.0D0
+ do i=nnt,nct
+ do j=1,3
+ gradcorr(j,i)=0.0D0
+ gradxorr(j,i)=0.0D0
+ enddo
+ enddo
+ do i=nnt,nct-2
+
+ DO ISHIFT = 3,4
+
+ i1=i+ishift
+ num_conti=num_cont(i)
+ num_conti1=num_cont(i1)
+ do jj=1,num_conti
+ j=jcont(jj,i)
+ do kk=1,num_conti1
+ j1=jcont(kk,i1)
+ if (j1.eq.j+ishift .or. j1.eq.j-ishift) then
+cd write(iout,*)'i=',i,' j=',j,' i1=',i1,' j1=',j1,
+cd & ' ishift=',ishift
+C Contacts I--J and I+ISHIFT--J+-ISHIFT1 occur simultaneously.
+C The system gains extra energy.
+ ecorr=ecorr+esccorr(i,j,i1,j1,jj,kk)
+ endif ! j1==j+-ishift
+ enddo ! kk
+ enddo ! jj
+
+ ENDDO ! ISHIFT
+
+ enddo ! i
+ return
+ end
+c------------------------------------------------------------------------------
+ double precision function esccorr(i,j,k,l,jj,kk)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.DERIV'
+ include 'COMMON.INTERACT'
+ include 'COMMON.CONTACTS'
+ double precision gx(3),gx1(3)
+ logical lprn
+ lprn=.false.
+ eij=facont(jj,i)
+ ekl=facont(kk,k)
+cd write (iout,'(4i5,3f10.5)') i,j,k,l,eij,ekl,-eij*ekl
+C Calculate the multi-body contribution to energy.
+C Calculate multi-body contributions to the gradient.
+cd write (iout,'(2(2i3,3f10.5))')i,j,(gacont(m,jj,i),m=1,3),
+cd & k,l,(gacont(m,kk,k),m=1,3)
+ do m=1,3
+ gx(m) =ekl*gacont(m,jj,i)
+ gx1(m)=eij*gacont(m,kk,k)
+ gradxorr(m,i)=gradxorr(m,i)-gx(m)
+ gradxorr(m,j)=gradxorr(m,j)+gx(m)
+ gradxorr(m,k)=gradxorr(m,k)-gx1(m)
+ gradxorr(m,l)=gradxorr(m,l)+gx1(m)
+ enddo
+ do m=i,j-1
+ do ll=1,3
+ gradcorr(ll,m)=gradcorr(ll,m)+gx(ll)
+ enddo
+ enddo
+ do m=k,l-1
+ do ll=1,3
+ gradcorr(ll,m)=gradcorr(ll,m)+gx1(ll)
+ enddo
+ enddo
+ esccorr=-eij*ekl
+ return
+ end
+c------------------------------------------------------------------------------
+ subroutine multibody_hb(ecorr,ecorr5,ecorr6,n_corr,n_corr1)
+C This subroutine calculates multi-body contributions to hydrogen-bonding
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.FFIELD'
+ include 'COMMON.DERIV'
+ include 'COMMON.INTERACT'
+ include 'COMMON.CONTACTS'
+ double precision gx(3),gx1(3)
+ logical lprn,ldone
+
+C Set lprn=.true. for debugging
+ lprn=.false.
+ if (lprn) then
+ write (iout,'(a)') 'Contact function values:'
+ do i=nnt,nct-2
+ write (iout,'(2i3,50(1x,i2,f5.2))')
+ & i,num_cont_hb(i),(jcont_hb(j,i),facont_hb(j,i),
+ & j=1,num_cont_hb(i))
+ enddo
+ endif
+ ecorr=0.0D0
+C Remove the loop below after debugging !!!
+ do i=nnt,nct
+ do j=1,3
+ gradcorr(j,i)=0.0D0
+ gradxorr(j,i)=0.0D0
+ enddo
+ enddo
+C Calculate the local-electrostatic correlation terms
+ do i=iatel_s,iatel_e+1
+ i1=i+1
+ num_conti=num_cont_hb(i)
+ num_conti1=num_cont_hb(i+1)
+ do jj=1,num_conti
+ j=jcont_hb(jj,i)
+ do kk=1,num_conti1
+ j1=jcont_hb(kk,i1)
+c write (iout,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,
+c & ' jj=',jj,' kk=',kk
+ if (j1.eq.j+1 .or. j1.eq.j-1) then
+C Contacts I-J and (I+1)-(J+1) or (I+1)-(J-1) occur simultaneously.
+C The system gains extra energy.
+ ecorr=ecorr+ehbcorr(i,j,i+1,j1,jj,kk,0.72D0,0.32D0)
+ n_corr=n_corr+1
+ else if (j1.eq.j) then
+C Contacts I-J and I-(J+1) occur simultaneously.
+C The system loses extra energy.
+c ecorr=ecorr+ehbcorr(i,j,i+1,j,jj,kk,0.60D0,-0.40D0)
+ endif
+ enddo ! kk
+ do kk=1,num_conti
+ j1=jcont_hb(kk,i)
+c write (iout,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,
+c & ' jj=',jj,' kk=',kk
+ if (j1.eq.j+1) then
+C Contacts I-J and (I+1)-J occur simultaneously.
+C The system loses extra energy.
+c ecorr=ecorr+ehbcorr(i,j,i,j+1,jj,kk,0.60D0,-0.40D0)
+ endif ! j1==j+1
+ enddo ! kk
+ enddo ! jj
+ enddo ! i
+ return
+ end
+c------------------------------------------------------------------------------
+ subroutine multibody_eello(ecorr,ecorr5,ecorr6,eturn6,n_corr,
+ & n_corr1)
+C This subroutine calculates multi-body contributions to hydrogen-bonding
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.IOUNITS'
+#ifdef MPI
+ include "mpif.h"
+#endif
+ include 'COMMON.FFIELD'
+ include 'COMMON.DERIV'
+ include 'COMMON.LOCAL'
+ include 'COMMON.INTERACT'
+ include 'COMMON.CONTACTS'
+ include 'COMMON.CHAIN'
+ include 'COMMON.CONTROL'
+ include 'COMMON.SHIELD'
+ double precision gx(3),gx1(3)
+ integer num_cont_hb_old(maxres)
+ logical lprn,ldone
+ double precision eello4,eello5,eelo6,eello_turn6
+ external eello4,eello5,eello6,eello_turn6
+C Set lprn=.true. for debugging
+ lprn=.false.
+ eturn6=0.0d0
+ if (lprn) then
+ write (iout,'(a)') 'Contact function values:'
+ do i=nnt,nct-2
+ write (iout,'(2i3,50(1x,i2,5f6.3))')
+ & i,num_cont_hb(i),(jcont_hb(j,i),d_cont(j,i),
+ & ((a_chuj(ll,kk,j,i),ll=1,2),kk=1,2),j=1,num_cont_hb(i))
+ enddo
+ endif
+ ecorr=0.0D0
+ ecorr5=0.0d0
+ ecorr6=0.0d0
+C Remove the loop below after debugging !!!
+ do i=nnt,nct
+ do j=1,3
+ gradcorr(j,i)=0.0D0
+ gradxorr(j,i)=0.0D0
+ enddo
+ enddo
+C Calculate the dipole-dipole interaction energies
+ if (wcorr6.gt.0.0d0 .or. wturn6.gt.0.0d0) then
+ do i=iatel_s,iatel_e+1
+ num_conti=num_cont_hb(i)
+ do jj=1,num_conti
+ j=jcont_hb(jj,i)
+#ifdef MOMENT
+ call dipole(i,j,jj)
+#endif
+ enddo
+ enddo
+ endif
+C Calculate the local-electrostatic correlation terms
+c write (iout,*) "gradcorr5 in eello5 before loop"
+c do iii=1,nres
+c write (iout,'(i5,3f10.5)')
+c & iii,(gradcorr5(jjj,iii),jjj=1,3)
+c enddo
+ do i=min0(iatel_s,iturn4_start),max0(iatel_e+1,iturn3_end+1)
+c write (iout,*) "corr loop i",i
+ i1=i+1
+ num_conti=num_cont_hb(i)
+ num_conti1=num_cont_hb(i+1)
+ do jj=1,num_conti
+ j=jcont_hb(jj,i)
+ jp=iabs(j)
+ do kk=1,num_conti1
+ j1=jcont_hb(kk,i1)
+ jp1=iabs(j1)
+c write (iout,*) 'i=',i,' j=',j,' i1=',i1,' j1=',j1,
+c & ' jj=',jj,' kk=',kk
+c if (j1.eq.j+1 .or. j1.eq.j-1) then
+ if ((j.gt.0 .and. j1.gt.0 .or. j.gt.0 .and. j1.lt.0
+ & .or. j.lt.0 .and. j1.gt.0) .and.
+ & (jp1.eq.jp+1 .or. jp1.eq.jp-1)) then
+C Contacts I-J and (I+1)-(J+1) or (I+1)-(J-1) occur simultaneously.
+C The system gains extra energy.
+ n_corr=n_corr+1
+ sqd1=dsqrt(d_cont(jj,i))
+ sqd2=dsqrt(d_cont(kk,i1))
+ sred_geom = sqd1*sqd2
+ IF (sred_geom.lt.cutoff_corr) THEN
+ call gcont(sred_geom,r0_corr,1.0D0,delt_corr,
+ & ekont,fprimcont)
+cd write (iout,*) 'i=',i,' j=',jp,' i1=',i1,' j1=',jp1,
+cd & ' jj=',jj,' kk=',kk
+ fac_prim1=0.5d0*sqd2/sqd1*fprimcont
+ fac_prim2=0.5d0*sqd1/sqd2*fprimcont
+ do l=1,3
+ g_contij(l,1)=fac_prim1*grij_hb_cont(l,jj,i)
+ g_contij(l,2)=fac_prim2*grij_hb_cont(l,kk,i1)
+ enddo
+ n_corr1=n_corr1+1
+cd write (iout,*) 'sred_geom=',sred_geom,
+cd & ' ekont=',ekont,' fprim=',fprimcont,
+cd & ' fac_prim1',fac_prim1,' fac_prim2',fac_prim2
+cd write (iout,*) "g_contij",g_contij
+cd write (iout,*) "grij_hb_cont i",grij_hb_cont(:,jj,i)
+cd write (iout,*) "grij_hb_cont i1",grij_hb_cont(:,jj,i1)
+ call calc_eello(i,jp,i+1,jp1,jj,kk)
+ if (wcorr4.gt.0.0d0)
+ & ecorr=ecorr+eello4(i,jp,i+1,jp1,jj,kk)
+CC & *fac_shield(i)**2*fac_shield(j)**2
+ if (energy_dec.and.wcorr4.gt.0.0d0)
+ 1 write (iout,'(a6,4i5,0pf7.3)')
+ 2 'ecorr4',i,j,i+1,j1,eello4(i,jp,i+1,jp1,jj,kk)
+c write (iout,*) "gradcorr5 before eello5"
+c do iii=1,nres
+c write (iout,'(i5,3f10.5)')
+c & iii,(gradcorr5(jjj,iii),jjj=1,3)
+c enddo
+ if (wcorr5.gt.0.0d0)
+ & ecorr5=ecorr5+eello5(i,jp,i+1,jp1,jj,kk)
+c write (iout,*) "gradcorr5 after eello5"
+c do iii=1,nres
+c write (iout,'(i5,3f10.5)')
+c & iii,(gradcorr5(jjj,iii),jjj=1,3)
+c enddo
+ if (energy_dec.and.wcorr5.gt.0.0d0)
+ 1 write (iout,'(a6,4i5,0pf7.3)')
+ 2 'ecorr5',i,j,i+1,j1,eello5(i,jp,i+1,jp1,jj,kk)
+cd write(2,*)'wcorr6',wcorr6,' wturn6',wturn6
+cd write(2,*)'ijkl',i,jp,i+1,jp1
+ if (wcorr6.gt.0.0d0 .and. (jp.ne.i+4 .or. jp1.ne.i+3
+ & .or. wturn6.eq.0.0d0))then
+cd write (iout,*) '******ecorr6: i,j,i+1,j1',i,j,i+1,j1
+ ecorr6=ecorr6+eello6(i,jp,i+1,jp1,jj,kk)
+ if (energy_dec) write (iout,'(a6,4i5,0pf7.3)')
+ 1 'ecorr6',i,j,i+1,j1,eello6(i,jp,i+1,jp1,jj,kk)
+cd write (iout,*) 'ecorr',ecorr,' ecorr5=',ecorr5,
+cd & 'ecorr6=',ecorr6
+cd write (iout,'(4e15.5)') sred_geom,
+cd & dabs(eello4(i,jp,i+1,jp1,jj,kk)),
+cd & dabs(eello5(i,jp,i+1,jp1,jj,kk)),
+cd & dabs(eello6(i,jp,i+1,jp1,jj,kk))
+ else if (wturn6.gt.0.0d0
+ & .and. (jp.eq.i+4 .and. jp1.eq.i+3)) then
+cd write (iout,*) '******eturn6: i,j,i+1,j1',i,jip,i+1,jp1
+ eturn6=eturn6+eello_turn6(i,jj,kk)
+ if (energy_dec) write (iout,'(a6,4i5,0pf7.3)')
+ 1 'eturn6',i,j,i+1,j1,eello_turn6(i,jj,kk)
+cd write (2,*) 'multibody_eello:eturn6',eturn6
+ endif
+ ENDIF
+1111 continue
+ endif
+ enddo ! kk
+ enddo ! jj
+ enddo ! i
+ do i=1,nres
+ num_cont_hb(i)=num_cont_hb_old(i)
+ enddo
+c write (iout,*) "gradcorr5 in eello5"
+c do iii=1,nres
+c write (iout,'(i5,3f10.5)')
+c & iii,(gradcorr5(jjj,iii),jjj=1,3)
+c enddo
+ return
+ end
+c------------------------------------------------------------------------------
+ double precision function ehbcorr(i,j,k,l,jj,kk,coeffp,coeffm)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.DERIV'
+ include 'COMMON.INTERACT'
+ include 'COMMON.CONTACTS'
+ include 'COMMON.SHIELD'
+ include 'COMMON.CONTROL'
+ double precision gx(3),gx1(3)
+ logical lprn
+ lprn=.false.
+C print *,"wchodze",fac_shield(i),shield_mode
+ eij=facont_hb(jj,i)
+ ekl=facont_hb(kk,k)
+ ees0pij=ees0p(jj,i)
+ ees0pkl=ees0p(kk,k)
+ ees0mij=ees0m(jj,i)
+ ees0mkl=ees0m(kk,k)
+ ekont=eij*ekl
+ ees=-(coeffp*ees0pij*ees0pkl+coeffm*ees0mij*ees0mkl)
+C*
+C & fac_shield(i)**2*fac_shield(j)**2
+cd ees=-(coeffp*ees0pkl+coeffm*ees0mkl)
+C Following 4 lines for diagnostics.
+cd ees0pkl=0.0D0
+cd ees0pij=1.0D0
+cd ees0mkl=0.0D0
+cd ees0mij=1.0D0
+c write (iout,'(2(a,2i3,a,f10.5,a,2f10.5),a,f10.5,a,$)')
+c & 'Contacts ',i,j,
+c & ' eij',eij,' eesij',ees0pij,ees0mij,' and ',k,l
+c & ,' fcont ',ekl,' eeskl',ees0pkl,ees0mkl,' energy=',ekont*ees,
+c & 'gradcorr_long'
+C Calculate the multi-body contribution to energy.
+C ecorr=ecorr+ekont*ees
+C Calculate multi-body contributions to the gradient.
+ coeffpees0pij=coeffp*ees0pij
+ coeffmees0mij=coeffm*ees0mij
+ coeffpees0pkl=coeffp*ees0pkl
+ coeffmees0mkl=coeffm*ees0mkl
+ do ll=1,3
+cgrad ghalfi=ees*ekl*gacont_hbr(ll,jj,i)
+ gradcorr(ll,i)=gradcorr(ll,i)!+0.5d0*ghalfi
+ & -ekont*(coeffpees0pkl*gacontp_hb1(ll,jj,i)+
+ & coeffmees0mkl*gacontm_hb1(ll,jj,i))
+ gradcorr(ll,j)=gradcorr(ll,j)!+0.5d0*ghalfi
+ & -ekont*(coeffpees0pkl*gacontp_hb2(ll,jj,i)+
+ & coeffmees0mkl*gacontm_hb2(ll,jj,i))
+cgrad ghalfk=ees*eij*gacont_hbr(ll,kk,k)
+ gradcorr(ll,k)=gradcorr(ll,k)!+0.5d0*ghalfk
+ & -ekont*(coeffpees0pij*gacontp_hb1(ll,kk,k)+
+ & coeffmees0mij*gacontm_hb1(ll,kk,k))
+ gradcorr(ll,l)=gradcorr(ll,l)!+0.5d0*ghalfk
+ & -ekont*(coeffpees0pij*gacontp_hb2(ll,kk,k)+
+ & coeffmees0mij*gacontm_hb2(ll,kk,k))
+ gradlongij=ees*ekl*gacont_hbr(ll,jj,i)-
+ & ekont*(coeffpees0pkl*gacontp_hb3(ll,jj,i)+
+ & coeffmees0mkl*gacontm_hb3(ll,jj,i))
+ gradcorr_long(ll,j)=gradcorr_long(ll,j)+gradlongij
+ gradcorr_long(ll,i)=gradcorr_long(ll,i)-gradlongij
+ gradlongkl=ees*eij*gacont_hbr(ll,kk,k)-
+ & ekont*(coeffpees0pij*gacontp_hb3(ll,kk,k)+
+ & coeffmees0mij*gacontm_hb3(ll,kk,k))
+ gradcorr_long(ll,l)=gradcorr_long(ll,l)+gradlongkl
+ gradcorr_long(ll,k)=gradcorr_long(ll,k)-gradlongkl
+c write (iout,'(2f10.5,2x,$)') gradlongij,gradlongkl
+ enddo
+c write (iout,*)
+cgrad do m=i+1,j-1
+cgrad do ll=1,3
+cgrad gradcorr(ll,m)=gradcorr(ll,m)+
+cgrad & ees*ekl*gacont_hbr(ll,jj,i)-
+cgrad & ekont*(coeffp*ees0pkl*gacontp_hb3(ll,jj,i)+
+cgrad & coeffm*ees0mkl*gacontm_hb3(ll,jj,i))
+cgrad enddo
+cgrad enddo
+cgrad do m=k+1,l-1
+cgrad do ll=1,3
+cgrad gradcorr(ll,m)=gradcorr(ll,m)+
+cgrad & ees*eij*gacont_hbr(ll,kk,k)-
+cgrad & ekont*(coeffp*ees0pij*gacontp_hb3(ll,kk,k)+
+cgrad & coeffm*ees0mij*gacontm_hb3(ll,kk,k))
+cgrad enddo
+cgrad enddo
+c write (iout,*) "ehbcorr",ekont*ees
+C print *,ekont,ees,i,k
+ ehbcorr=ekont*ees
+C now gradient over shielding
+C return
+ if (shield_mode.gt.0) then
+ j=ees0plist(jj,i)
+ l=ees0plist(kk,k)
+C print *,i,j,fac_shield(i),fac_shield(j),
+C &fac_shield(k),fac_shield(l)
+ if ((fac_shield(i).gt.0).and.(fac_shield(j).gt.0).and.
+ & (fac_shield(k).gt.0).and.(fac_shield(l).gt.0)) then
+ do ilist=1,ishield_list(i)
+ iresshield=shield_list(ilist,i)
+ do m=1,3
+ rlocshield=grad_shield_side(m,ilist,i)*ehbcorr/fac_shield(i)
+C & *2.0
+ gshieldx_ec(m,iresshield)=gshieldx_ec(m,iresshield)+
+ & rlocshield
+ & +grad_shield_loc(m,ilist,i)*ehbcorr/fac_shield(i)
+ gshieldc_ec(m,iresshield-1)=gshieldc_ec(m,iresshield-1)
+ &+rlocshield
+ enddo
+ enddo
+ do ilist=1,ishield_list(j)
+ iresshield=shield_list(ilist,j)
+ do m=1,3
+ rlocshield=grad_shield_side(m,ilist,j)*ehbcorr/fac_shield(j)
+C & *2.0
+ gshieldx_ec(m,iresshield)=gshieldx_ec(m,iresshield)+
+ & rlocshield
+ & +grad_shield_loc(m,ilist,j)*ehbcorr/fac_shield(j)
+ gshieldc_ec(m,iresshield-1)=gshieldc_ec(m,iresshield-1)
+ & +rlocshield
+ enddo
+ enddo
+
+ do ilist=1,ishield_list(k)
+ iresshield=shield_list(ilist,k)
+ do m=1,3
+ rlocshield=grad_shield_side(m,ilist,k)*ehbcorr/fac_shield(k)
+C & *2.0
+ gshieldx_ec(m,iresshield)=gshieldx_ec(m,iresshield)+
+ & rlocshield
+ & +grad_shield_loc(m,ilist,k)*ehbcorr/fac_shield(k)
+ gshieldc_ec(m,iresshield-1)=gshieldc_ec(m,iresshield-1)
+ & +rlocshield
+ enddo
+ enddo
+ do ilist=1,ishield_list(l)
+ iresshield=shield_list(ilist,l)
+ do m=1,3
+ rlocshield=grad_shield_side(m,ilist,l)*ehbcorr/fac_shield(l)
+C & *2.0
+ gshieldx_ec(m,iresshield)=gshieldx_ec(m,iresshield)+
+ & rlocshield
+ & +grad_shield_loc(m,ilist,l)*ehbcorr/fac_shield(l)
+ gshieldc_ec(m,iresshield-1)=gshieldc_ec(m,iresshield-1)
+ & +rlocshield
+ enddo
+ enddo
+C print *,gshieldx(m,iresshield)
+ do m=1,3
+ gshieldc_ec(m,i)=gshieldc_ec(m,i)+
+ & grad_shield(m,i)*ehbcorr/fac_shield(i)
+ gshieldc_ec(m,j)=gshieldc_ec(m,j)+
+ & grad_shield(m,j)*ehbcorr/fac_shield(j)
+ gshieldc_ec(m,i-1)=gshieldc_ec(m,i-1)+
+ & grad_shield(m,i)*ehbcorr/fac_shield(i)
+ gshieldc_ec(m,j-1)=gshieldc_ec(m,j-1)+
+ & grad_shield(m,j)*ehbcorr/fac_shield(j)
+
+ gshieldc_ec(m,k)=gshieldc_ec(m,k)+
+ & grad_shield(m,k)*ehbcorr/fac_shield(k)
+ gshieldc_ec(m,l)=gshieldc_ec(m,l)+
+ & grad_shield(m,l)*ehbcorr/fac_shield(l)
+ gshieldc_ec(m,k-1)=gshieldc_ec(m,k-1)+
+ & grad_shield(m,k)*ehbcorr/fac_shield(k)
+ gshieldc_ec(m,l-1)=gshieldc_ec(m,l-1)+
+ & grad_shield(m,l)*ehbcorr/fac_shield(l)
+
+ enddo
+ endif
+ endif
+ return
+ end
+#ifdef MOMENT
+C---------------------------------------------------------------------------
+ subroutine dipole(i,j,jj)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.CHAIN'
+ include 'COMMON.FFIELD'
+ include 'COMMON.DERIV'
+ include 'COMMON.INTERACT'
+ include 'COMMON.CONTACTS'
+ include 'COMMON.TORSION'
+ include 'COMMON.VAR'
+ include 'COMMON.GEO'
+ dimension dipi(2,2),dipj(2,2),dipderi(2),dipderj(2),auxvec(2),
+ & auxmat(2,2)
+ iti1 = itortyp(itype(i+1))
+ if (j.lt.nres-1) then
+ itj1 = itype2loc(itype(j+1))
+ else
+ itj1=nloctyp
+ endif
+ do iii=1,2
+ dipi(iii,1)=Ub2(iii,i)
+ dipderi(iii)=Ub2der(iii,i)
+ dipi(iii,2)=b1(iii,i+1)
+ dipj(iii,1)=Ub2(iii,j)
+ dipderj(iii)=Ub2der(iii,j)
+ dipj(iii,2)=b1(iii,j+1)
+ enddo
+ kkk=0
+ do iii=1,2
+ call matvec2(a_chuj(1,1,jj,i),dipj(1,iii),auxvec(1))
+ do jjj=1,2
+ kkk=kkk+1
+ dip(kkk,jj,i)=scalar2(dipi(1,jjj),auxvec(1))
+ enddo
+ enddo
+ do kkk=1,5
+ do lll=1,3
+ mmm=0
+ do iii=1,2
+ call matvec2(a_chuj_der(1,1,lll,kkk,jj,i),dipj(1,iii),
+ & auxvec(1))
+ do jjj=1,2
+ mmm=mmm+1
+ dipderx(lll,kkk,mmm,jj,i)=scalar2(dipi(1,jjj),auxvec(1))
+ enddo
+ enddo
+ enddo
+ enddo
+ call transpose2(a_chuj(1,1,jj,i),auxmat(1,1))
+ call matvec2(auxmat(1,1),dipderi(1),auxvec(1))
+ do iii=1,2
+ dipderg(iii,jj,i)=scalar2(auxvec(1),dipj(1,iii))
+ enddo
+ call matvec2(a_chuj(1,1,jj,i),dipderj(1),auxvec(1))
+ do iii=1,2
+ dipderg(iii+2,jj,i)=scalar2(auxvec(1),dipi(1,iii))
+ enddo
+ return
+ end
+#endif
+C---------------------------------------------------------------------------
+ subroutine calc_eello(i,j,k,l,jj,kk)
+C
+C This subroutine computes matrices and vectors needed to calculate
+C the fourth-, fifth-, and sixth-order local-electrostatic terms.
+C
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.CHAIN'
+ include 'COMMON.DERIV'
+ include 'COMMON.INTERACT'
+ include 'COMMON.CONTACTS'
+ include 'COMMON.TORSION'
+ include 'COMMON.VAR'
+ include 'COMMON.GEO'
+ include 'COMMON.FFIELD'
+ double precision aa1(2,2),aa2(2,2),aa1t(2,2),aa2t(2,2),
+ & aa1tder(2,2,3,5),aa2tder(2,2,3,5),auxmat(2,2)
+ logical lprn
+ common /kutas/ lprn
+cd write (iout,*) 'calc_eello: i=',i,' j=',j,' k=',k,' l=',l,
+cd & ' jj=',jj,' kk=',kk
+cd if (i.ne.2 .or. j.ne.4 .or. k.ne.3 .or. l.ne.5) return
+cd write (iout,*) "a_chujij",((a_chuj(iii,jjj,jj,i),iii=1,2),jjj=1,2)
+cd write (iout,*) "a_chujkl",((a_chuj(iii,jjj,kk,k),iii=1,2),jjj=1,2)
+ do iii=1,2
+ do jjj=1,2
+ aa1(iii,jjj)=a_chuj(iii,jjj,jj,i)
+ aa2(iii,jjj)=a_chuj(iii,jjj,kk,k)
+ enddo
+ enddo
+ call transpose2(aa1(1,1),aa1t(1,1))
+ call transpose2(aa2(1,1),aa2t(1,1))
+ do kkk=1,5
+ do lll=1,3
+ call transpose2(a_chuj_der(1,1,lll,kkk,jj,i),
+ & aa1tder(1,1,lll,kkk))
+ call transpose2(a_chuj_der(1,1,lll,kkk,kk,k),
+ & aa2tder(1,1,lll,kkk))
+ enddo
+ enddo
+ if (l.eq.j+1) then
+C parallel orientation of the two CA-CA-CA frames.
+ if (i.gt.1) then
+ iti=itype2loc(itype(i))
+ else
+ iti=nloctyp
+ endif
+ itk1=itype2loc(itype(k+1))
+ itj=itype2loc(itype(j))
+ if (l.lt.nres-1) then
+ itl1=itype2loc(itype(l+1))
+ else
+ itl1=nloctyp
+ endif
+C A1 kernel(j+1) A2T
+cd do iii=1,2
+cd write (iout,'(3f10.5,5x,3f10.5)')
+cd & (EUg(iii,jjj,k),jjj=1,2),(EUg(iii,jjj,l),jjj=1,2)
+cd enddo
+ call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
+ & aa2tder(1,1,1,1),1,.false.,EUg(1,1,l),EUgder(1,1,l),
+ & AEA(1,1,1),AEAderg(1,1,1),AEAderx(1,1,1,1,1,1))
+C Following matrices are needed only for 6-th order cumulants
+ IF (wcorr6.gt.0.0d0) THEN
+ call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
+ & aa2tder(1,1,1,1),1,.false.,EUgC(1,1,l),EUgCder(1,1,l),
+ & AECA(1,1,1),AECAderg(1,1,1),AECAderx(1,1,1,1,1,1))
+ call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
+ & aa2tder(1,1,1,1),2,.false.,Ug2DtEUg(1,1,l),
+ & Ug2DtEUgder(1,1,1,l),ADtEA(1,1,1),ADtEAderg(1,1,1,1),
+ & ADtEAderx(1,1,1,1,1,1))
+ lprn=.false.
+ call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
+ & aa2tder(1,1,1,1),2,.false.,DtUg2EUg(1,1,l),
+ & DtUg2EUgder(1,1,1,l),ADtEA1(1,1,1),ADtEA1derg(1,1,1,1),
+ & ADtEA1derx(1,1,1,1,1,1))
+ ENDIF
+C End 6-th order cumulants
+cd lprn=.false.
+cd if (lprn) then
+cd write (2,*) 'In calc_eello6'
+cd do iii=1,2
+cd write (2,*) 'iii=',iii
+cd do kkk=1,5
+cd write (2,*) 'kkk=',kkk
+cd do jjj=1,2
+cd write (2,'(3(2f10.5),5x)')
+cd & ((ADtEA1derx(jjj,mmm,lll,kkk,iii,1),mmm=1,2),lll=1,3)
+cd enddo
+cd enddo
+cd enddo
+cd endif
+ call transpose2(EUgder(1,1,k),auxmat(1,1))
+ call matmat2(auxmat(1,1),AEA(1,1,1),EAEAderg(1,1,1,1))
+ call transpose2(EUg(1,1,k),auxmat(1,1))
+ call matmat2(auxmat(1,1),AEA(1,1,1),EAEA(1,1,1))
+ call matmat2(auxmat(1,1),AEAderg(1,1,1),EAEAderg(1,1,2,1))
+ do iii=1,2
+ do kkk=1,5
+ do lll=1,3
+ call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,1),
+ & EAEAderx(1,1,lll,kkk,iii,1))
+ enddo
+ enddo
+ enddo
+C A1T kernel(i+1) A2
+ call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
+ & a_chuj_der(1,1,1,1,kk,k),1,.false.,EUg(1,1,k),EUgder(1,1,k),
+ & AEA(1,1,2),AEAderg(1,1,2),AEAderx(1,1,1,1,1,2))
+C Following matrices are needed only for 6-th order cumulants
+ IF (wcorr6.gt.0.0d0) THEN
+ call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
+ & a_chuj_der(1,1,1,1,kk,k),1,.false.,EUgC(1,1,k),EUgCder(1,1,k),
+ & AECA(1,1,2),AECAderg(1,1,2),AECAderx(1,1,1,1,1,2))
+ call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
+ & a_chuj_der(1,1,1,1,kk,k),2,.false.,Ug2DtEUg(1,1,k),
+ & Ug2DtEUgder(1,1,1,k),ADtEA(1,1,2),ADtEAderg(1,1,1,2),
+ & ADtEAderx(1,1,1,1,1,2))
+ call kernel(aa1t(1,1),aa2(1,1),aa1tder(1,1,1,1),
+ & a_chuj_der(1,1,1,1,kk,k),2,.false.,DtUg2EUg(1,1,k),
+ & DtUg2EUgder(1,1,1,k),ADtEA1(1,1,2),ADtEA1derg(1,1,1,2),
+ & ADtEA1derx(1,1,1,1,1,2))
+ ENDIF
+C End 6-th order cumulants
+ call transpose2(EUgder(1,1,l),auxmat(1,1))
+ call matmat2(auxmat(1,1),AEA(1,1,2),EAEAderg(1,1,1,2))
+ call transpose2(EUg(1,1,l),auxmat(1,1))
+ call matmat2(auxmat(1,1),AEA(1,1,2),EAEA(1,1,2))
+ call matmat2(auxmat(1,1),AEAderg(1,1,2),EAEAderg(1,1,2,2))
+ do iii=1,2
+ do kkk=1,5
+ do lll=1,3
+ call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
+ & EAEAderx(1,1,lll,kkk,iii,2))
+ enddo
+ enddo
+ enddo
+C AEAb1 and AEAb2
+C Calculate the vectors and their derivatives in virtual-bond dihedral angles.
+C They are needed only when the fifth- or the sixth-order cumulants are
+C indluded.
+ IF (wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0) THEN
+ call transpose2(AEA(1,1,1),auxmat(1,1))
+ call matvec2(auxmat(1,1),b1(1,i),AEAb1(1,1,1))
+ call matvec2(auxmat(1,1),Ub2(1,i),AEAb2(1,1,1))
+ call matvec2(auxmat(1,1),Ub2der(1,i),AEAb2derg(1,2,1,1))
+ call transpose2(AEAderg(1,1,1),auxmat(1,1))
+ call matvec2(auxmat(1,1),b1(1,i),AEAb1derg(1,1,1))
+ call matvec2(auxmat(1,1),Ub2(1,i),AEAb2derg(1,1,1,1))
+ call matvec2(AEA(1,1,1),b1(1,k+1),AEAb1(1,2,1))
+ call matvec2(AEAderg(1,1,1),b1(1,k+1),AEAb1derg(1,2,1))
+ call matvec2(AEA(1,1,1),Ub2(1,k+1),AEAb2(1,2,1))
+ call matvec2(AEAderg(1,1,1),Ub2(1,k+1),AEAb2derg(1,1,2,1))
+ call matvec2(AEA(1,1,1),Ub2der(1,k+1),AEAb2derg(1,2,2,1))
+ call transpose2(AEA(1,1,2),auxmat(1,1))
+ call matvec2(auxmat(1,1),b1(1,j),AEAb1(1,1,2))
+ call matvec2(auxmat(1,1),Ub2(1,j),AEAb2(1,1,2))
+ call matvec2(auxmat(1,1),Ub2der(1,j),AEAb2derg(1,2,1,2))
+ call transpose2(AEAderg(1,1,2),auxmat(1,1))
+ call matvec2(auxmat(1,1),b1(1,j),AEAb1derg(1,1,2))
+ call matvec2(auxmat(1,1),Ub2(1,j),AEAb2derg(1,1,1,2))
+ call matvec2(AEA(1,1,2),b1(1,l+1),AEAb1(1,2,2))
+ call matvec2(AEAderg(1,1,2),b1(1,l+1),AEAb1derg(1,2,2))
+ call matvec2(AEA(1,1,2),Ub2(1,l+1),AEAb2(1,2,2))
+ call matvec2(AEAderg(1,1,2),Ub2(1,l+1),AEAb2derg(1,1,2,2))
+ call matvec2(AEA(1,1,2),Ub2der(1,l+1),AEAb2derg(1,2,2,2))
+C Calculate the Cartesian derivatives of the vectors.
+ do iii=1,2
+ do kkk=1,5
+ do lll=1,3
+ call transpose2(AEAderx(1,1,lll,kkk,iii,1),auxmat(1,1))
+ call matvec2(auxmat(1,1),b1(1,i),
+ & AEAb1derx(1,lll,kkk,iii,1,1))
+ call matvec2(auxmat(1,1),Ub2(1,i),
+ & AEAb2derx(1,lll,kkk,iii,1,1))
+ call matvec2(AEAderx(1,1,lll,kkk,iii,1),b1(1,k+1),
+ & AEAb1derx(1,lll,kkk,iii,2,1))
+ call matvec2(AEAderx(1,1,lll,kkk,iii,1),Ub2(1,k+1),
+ & AEAb2derx(1,lll,kkk,iii,2,1))
+ call transpose2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1))
+ call matvec2(auxmat(1,1),b1(1,j),
+ & AEAb1derx(1,lll,kkk,iii,1,2))
+ call matvec2(auxmat(1,1),Ub2(1,j),
+ & AEAb2derx(1,lll,kkk,iii,1,2))
+ call matvec2(AEAderx(1,1,lll,kkk,iii,2),b1(1,l+1),
+ & AEAb1derx(1,lll,kkk,iii,2,2))
+ call matvec2(AEAderx(1,1,lll,kkk,iii,2),Ub2(1,l+1),
+ & AEAb2derx(1,lll,kkk,iii,2,2))
+ enddo
+ enddo
+ enddo
+ ENDIF
+C End vectors
+ else
+C Antiparallel orientation of the two CA-CA-CA frames.
+ if (i.gt.1) then
+ iti=itype2loc(itype(i))
+ else
+ iti=nloctyp
+ endif
+ itk1=itype2loc(itype(k+1))
+ itl=itype2loc(itype(l))
+ itj=itype2loc(itype(j))
+ if (j.lt.nres-1) then
+ itj1=itype2loc(itype(j+1))
+ else
+ itj1=nloctyp
+ endif
+C A2 kernel(j-1)T A1T
+ call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
+ & aa2tder(1,1,1,1),1,.true.,EUg(1,1,j),EUgder(1,1,j),
+ & AEA(1,1,1),AEAderg(1,1,1),AEAderx(1,1,1,1,1,1))
+C Following matrices are needed only for 6-th order cumulants
+ IF (wcorr6.gt.0.0d0 .or. (wturn6.gt.0.0d0 .and.
+ & j.eq.i+4 .and. l.eq.i+3)) THEN
+ call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
+ & aa2tder(1,1,1,1),1,.true.,EUgC(1,1,j),EUgCder(1,1,j),
+ & AECA(1,1,1),AECAderg(1,1,1),AECAderx(1,1,1,1,1,1))
+ call kernel(aa2(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
+ & aa2tder(1,1,1,1),2,.true.,Ug2DtEUg(1,1,j),
+ & Ug2DtEUgder(1,1,1,j),ADtEA(1,1,1),ADtEAderg(1,1,1,1),
+ & ADtEAderx(1,1,1,1,1,1))
+ call kernel(aa1(1,1),aa2t(1,1),a_chuj_der(1,1,1,1,jj,i),
+ & aa2tder(1,1,1,1),2,.true.,DtUg2EUg(1,1,j),
+ & DtUg2EUgder(1,1,1,j),ADtEA1(1,1,1),ADtEA1derg(1,1,1,1),
+ & ADtEA1derx(1,1,1,1,1,1))
+ ENDIF
+C End 6-th order cumulants
+ call transpose2(EUgder(1,1,k),auxmat(1,1))
+ call matmat2(auxmat(1,1),AEA(1,1,1),EAEAderg(1,1,1,1))
+ call transpose2(EUg(1,1,k),auxmat(1,1))
+ call matmat2(auxmat(1,1),AEA(1,1,1),EAEA(1,1,1))
+ call matmat2(auxmat(1,1),AEAderg(1,1,1),EAEAderg(1,1,2,1))
+ do iii=1,2
+ do kkk=1,5
+ do lll=1,3
+ call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,1),
+ & EAEAderx(1,1,lll,kkk,iii,1))
+ enddo
+ enddo
+ enddo
+C A2T kernel(i+1)T A1
+ call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
+ & a_chuj_der(1,1,1,1,jj,i),1,.true.,EUg(1,1,k),EUgder(1,1,k),
+ & AEA(1,1,2),AEAderg(1,1,2),AEAderx(1,1,1,1,1,2))
+C Following matrices are needed only for 6-th order cumulants
+ IF (wcorr6.gt.0.0d0 .or. (wturn6.gt.0.0d0 .and.
+ & j.eq.i+4 .and. l.eq.i+3)) THEN
+ call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
+ & a_chuj_der(1,1,1,1,jj,i),1,.true.,EUgC(1,1,k),EUgCder(1,1,k),
+ & AECA(1,1,2),AECAderg(1,1,2),AECAderx(1,1,1,1,1,2))
+ call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
+ & a_chuj_der(1,1,1,1,jj,i),2,.true.,Ug2DtEUg(1,1,k),
+ & Ug2DtEUgder(1,1,1,k),ADtEA(1,1,2),ADtEAderg(1,1,1,2),
+ & ADtEAderx(1,1,1,1,1,2))
+ call kernel(aa2t(1,1),aa1(1,1),aa2tder(1,1,1,1),
+ & a_chuj_der(1,1,1,1,jj,i),2,.true.,DtUg2EUg(1,1,k),
+ & DtUg2EUgder(1,1,1,k),ADtEA1(1,1,2),ADtEA1derg(1,1,1,2),
+ & ADtEA1derx(1,1,1,1,1,2))
+ ENDIF
+C End 6-th order cumulants
+ call transpose2(EUgder(1,1,j),auxmat(1,1))
+ call matmat2(auxmat(1,1),AEA(1,1,1),EAEAderg(1,1,2,2))
+ call transpose2(EUg(1,1,j),auxmat(1,1))
+ call matmat2(auxmat(1,1),AEA(1,1,2),EAEA(1,1,2))
+ call matmat2(auxmat(1,1),AEAderg(1,1,2),EAEAderg(1,1,2,2))
+ do iii=1,2
+ do kkk=1,5
+ do lll=1,3
+ call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
+ & EAEAderx(1,1,lll,kkk,iii,2))
+ enddo
+ enddo
+ enddo
+C AEAb1 and AEAb2
+C Calculate the vectors and their derivatives in virtual-bond dihedral angles.
+C They are needed only when the fifth- or the sixth-order cumulants are
+C indluded.
+ IF (wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0 .or.
+ & (wturn6.gt.0.0d0 .and. j.eq.i+4 .and. l.eq.i+3)) THEN
+ call transpose2(AEA(1,1,1),auxmat(1,1))
+ call matvec2(auxmat(1,1),b1(1,i),AEAb1(1,1,1))
+ call matvec2(auxmat(1,1),Ub2(1,i),AEAb2(1,1,1))
+ call matvec2(auxmat(1,1),Ub2der(1,i),AEAb2derg(1,2,1,1))
+ call transpose2(AEAderg(1,1,1),auxmat(1,1))
+ call matvec2(auxmat(1,1),b1(1,i),AEAb1derg(1,1,1))
+ call matvec2(auxmat(1,1),Ub2(1,i),AEAb2derg(1,1,1,1))
+ call matvec2(AEA(1,1,1),b1(1,k+1),AEAb1(1,2,1))
+ call matvec2(AEAderg(1,1,1),b1(1,k+1),AEAb1derg(1,2,1))
+ call matvec2(AEA(1,1,1),Ub2(1,k+1),AEAb2(1,2,1))
+ call matvec2(AEAderg(1,1,1),Ub2(1,k+1),AEAb2derg(1,1,2,1))
+ call matvec2(AEA(1,1,1),Ub2der(1,k+1),AEAb2derg(1,2,2,1))
+ call transpose2(AEA(1,1,2),auxmat(1,1))
+ call matvec2(auxmat(1,1),b1(1,j+1),AEAb1(1,1,2))
+ call matvec2(auxmat(1,1),Ub2(1,l),AEAb2(1,1,2))
+ call matvec2(auxmat(1,1),Ub2der(1,l),AEAb2derg(1,2,1,2))
+ call transpose2(AEAderg(1,1,2),auxmat(1,1))
+ call matvec2(auxmat(1,1),b1(1,l),AEAb1(1,1,2))
+ call matvec2(auxmat(1,1),Ub2(1,l),AEAb2derg(1,1,1,2))
+ call matvec2(AEA(1,1,2),b1(1,j+1),AEAb1(1,2,2))
+ call matvec2(AEAderg(1,1,2),b1(1,j+1),AEAb1derg(1,2,2))
+ call matvec2(AEA(1,1,2),Ub2(1,j),AEAb2(1,2,2))
+ call matvec2(AEAderg(1,1,2),Ub2(1,j),AEAb2derg(1,1,2,2))
+ call matvec2(AEA(1,1,2),Ub2der(1,j),AEAb2derg(1,2,2,2))
+C Calculate the Cartesian derivatives of the vectors.
+ do iii=1,2
+ do kkk=1,5
+ do lll=1,3
+ call transpose2(AEAderx(1,1,lll,kkk,iii,1),auxmat(1,1))
+ call matvec2(auxmat(1,1),b1(1,i),
+ & AEAb1derx(1,lll,kkk,iii,1,1))
+ call matvec2(auxmat(1,1),Ub2(1,i),
+ & AEAb2derx(1,lll,kkk,iii,1,1))
+ call matvec2(AEAderx(1,1,lll,kkk,iii,1),b1(1,k+1),
+ & AEAb1derx(1,lll,kkk,iii,2,1))
+ call matvec2(AEAderx(1,1,lll,kkk,iii,1),Ub2(1,k+1),
+ & AEAb2derx(1,lll,kkk,iii,2,1))
+ call transpose2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1))
+ call matvec2(auxmat(1,1),b1(1,l),
+ & AEAb1derx(1,lll,kkk,iii,1,2))
+ call matvec2(auxmat(1,1),Ub2(1,l),
+ & AEAb2derx(1,lll,kkk,iii,1,2))
+ call matvec2(AEAderx(1,1,lll,kkk,iii,2),b1(1,j+1),
+ & AEAb1derx(1,lll,kkk,iii,2,2))
+ call matvec2(AEAderx(1,1,lll,kkk,iii,2),Ub2(1,j),
+ & AEAb2derx(1,lll,kkk,iii,2,2))
+ enddo
+ enddo
+ enddo
+ ENDIF
+C End vectors
+ endif
+ return
+ end
+C---------------------------------------------------------------------------
+ subroutine kernel(aa1,aa2t,aa1derx,aa2tderx,nderg,transp,
+ & KK,KKderg,AKA,AKAderg,AKAderx)
+ implicit none
+ integer nderg
+ logical transp
+ double precision aa1(2,2),aa2t(2,2),aa1derx(2,2,3,5),
+ & aa2tderx(2,2,3,5),KK(2,2),KKderg(2,2,nderg),AKA(2,2),
+ & AKAderg(2,2,nderg),AKAderx(2,2,3,5,2)
+ integer iii,kkk,lll
+ integer jjj,mmm
+ logical lprn
+ common /kutas/ lprn
+ call prodmat3(aa1(1,1),aa2t(1,1),KK(1,1),transp,AKA(1,1))
+ do iii=1,nderg
+ call prodmat3(aa1(1,1),aa2t(1,1),KKderg(1,1,iii),transp,
+ & AKAderg(1,1,iii))
+ enddo
+cd if (lprn) write (2,*) 'In kernel'
+ do kkk=1,5
+cd if (lprn) write (2,*) 'kkk=',kkk
+ do lll=1,3
+ call prodmat3(aa1derx(1,1,lll,kkk),aa2t(1,1),
+ & KK(1,1),transp,AKAderx(1,1,lll,kkk,1))
+cd if (lprn) then
+cd write (2,*) 'lll=',lll
+cd write (2,*) 'iii=1'
+cd do jjj=1,2
+cd write (2,'(3(2f10.5),5x)')
+cd & (AKAderx(jjj,mmm,lll,kkk,1),mmm=1,2)
+cd enddo
+cd endif
+ call prodmat3(aa1(1,1),aa2tderx(1,1,lll,kkk),
+ & KK(1,1),transp,AKAderx(1,1,lll,kkk,2))
+cd if (lprn) then
+cd write (2,*) 'lll=',lll
+cd write (2,*) 'iii=2'
+cd do jjj=1,2
+cd write (2,'(3(2f10.5),5x)')
+cd & (AKAderx(jjj,mmm,lll,kkk,2),mmm=1,2)
+cd enddo
+cd endif
+ enddo
+ enddo
+ return
+ end
+C---------------------------------------------------------------------------
+ double precision function eello4(i,j,k,l,jj,kk)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.CHAIN'
+ include 'COMMON.DERIV'
+ include 'COMMON.INTERACT'
+ include 'COMMON.CONTACTS'
+ include 'COMMON.TORSION'
+ include 'COMMON.VAR'
+ include 'COMMON.GEO'
+ double precision pizda(2,2),ggg1(3),ggg2(3)
+cd if (i.ne.1 .or. j.ne.5 .or. k.ne.2 .or.l.ne.4) then
+cd eello4=0.0d0
+cd return
+cd endif
+cd print *,'eello4:',i,j,k,l,jj,kk
+cd write (2,*) 'i',i,' j',j,' k',k,' l',l
+cd call checkint4(i,j,k,l,jj,kk,eel4_num)
+cold eij=facont_hb(jj,i)
+cold ekl=facont_hb(kk,k)
+cold ekont=eij*ekl
+ eel4=-EAEA(1,1,1)-EAEA(2,2,1)
+ if (calc_grad) then
+cd eel41=-EAEA(1,1,2)-EAEA(2,2,2)
+ gcorr_loc(k-1)=gcorr_loc(k-1)
+ & -ekont*(EAEAderg(1,1,1,1)+EAEAderg(2,2,1,1))
+ if (l.eq.j+1) then
+ gcorr_loc(l-1)=gcorr_loc(l-1)
+ & -ekont*(EAEAderg(1,1,2,1)+EAEAderg(2,2,2,1))
+ else
+ gcorr_loc(j-1)=gcorr_loc(j-1)
+ & -ekont*(EAEAderg(1,1,2,1)+EAEAderg(2,2,2,1))
+ endif
+ do iii=1,2
+ do kkk=1,5
+ do lll=1,3
+ derx(lll,kkk,iii)=-EAEAderx(1,1,lll,kkk,iii,1)
+ & -EAEAderx(2,2,lll,kkk,iii,1)
+cd derx(lll,kkk,iii)=0.0d0
+ enddo
+ enddo
+ enddo
+cd gcorr_loc(l-1)=0.0d0
+cd gcorr_loc(j-1)=0.0d0
+cd gcorr_loc(k-1)=0.0d0
+cd eel4=1.0d0
+cd write (iout,*)'Contacts have occurred for peptide groups',
+cd & i,j,' fcont:',eij,' eij',' and ',k,l,
+cd & ' fcont ',ekl,' eel4=',eel4,' eel4_num',16*eel4_num
+ if (j.lt.nres-1) then
+ j1=j+1
+ j2=j-1
+ else
+ j1=j-1
+ j2=j-2
+ endif
+ if (l.lt.nres-1) then
+ l1=l+1
+ l2=l-1
+ else
+ l1=l-1
+ l2=l-2
+ endif
+ do ll=1,3
+cgrad ggg1(ll)=eel4*g_contij(ll,1)
+cgrad ggg2(ll)=eel4*g_contij(ll,2)
+ glongij=eel4*g_contij(ll,1)+ekont*derx(ll,1,1)
+ glongkl=eel4*g_contij(ll,2)+ekont*derx(ll,1,2)
+cgrad ghalf=0.5d0*ggg1(ll)
+ gradcorr(ll,i)=gradcorr(ll,i)+ekont*derx(ll,2,1)
+ gradcorr(ll,i+1)=gradcorr(ll,i+1)+ekont*derx(ll,3,1)
+ gradcorr(ll,j)=gradcorr(ll,j)+ekont*derx(ll,4,1)
+ gradcorr(ll,j1)=gradcorr(ll,j1)+ekont*derx(ll,5,1)
+ gradcorr_long(ll,j)=gradcorr_long(ll,j)+glongij
+ gradcorr_long(ll,i)=gradcorr_long(ll,i)-glongij
+cgrad ghalf=0.5d0*ggg2(ll)
+ gradcorr(ll,k)=gradcorr(ll,k)+ekont*derx(ll,2,2)
+ gradcorr(ll,k+1)=gradcorr(ll,k+1)+ekont*derx(ll,3,2)
+ gradcorr(ll,l)=gradcorr(ll,l)+ekont*derx(ll,4,2)
+ gradcorr(ll,l1)=gradcorr(ll,l1)+ekont*derx(ll,5,2)
+ gradcorr_long(ll,l)=gradcorr_long(ll,l)+glongkl
+ gradcorr_long(ll,k)=gradcorr_long(ll,k)-glongkl
+ enddo
+cgrad do m=i+1,j-1
+cgrad do ll=1,3
+cgrad gradcorr(ll,m)=gradcorr(ll,m)+ggg1(ll)
+cgrad enddo
+cgrad enddo
+cgrad do m=k+1,l-1
+cgrad do ll=1,3
+cgrad gradcorr(ll,m)=gradcorr(ll,m)+ggg2(ll)
+cgrad enddo
+cgrad enddo
+cgrad do m=i+2,j2
+cgrad do ll=1,3
+cgrad gradcorr(ll,m)=gradcorr(ll,m)+ekont*derx(ll,1,1)
+cgrad enddo
+cgrad enddo
+cgrad do m=k+2,l2
+cgrad do ll=1,3
+cgrad gradcorr(ll,m)=gradcorr(ll,m)+ekont*derx(ll,1,2)
+cgrad enddo
+cgrad enddo
+cd do iii=1,nres-3
+cd write (2,*) iii,gcorr_loc(iii)
+cd enddo
+ endif ! calc_grad
+ eello4=ekont*eel4
+cd write (2,*) 'ekont',ekont
+cd write (iout,*) 'eello4',ekont*eel4
+ return
+ end
+C---------------------------------------------------------------------------
+ double precision function eello5(i,j,k,l,jj,kk)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.CHAIN'
+ include 'COMMON.DERIV'
+ include 'COMMON.INTERACT'
+ include 'COMMON.CONTACTS'
+ include 'COMMON.TORSION'
+ include 'COMMON.VAR'
+ include 'COMMON.GEO'
+ double precision pizda(2,2),auxmat(2,2),auxmat1(2,2),vv(2)
+ double precision ggg1(3),ggg2(3)
+CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
+C C
+C Parallel chains C
+C C
+C o o o o C
+C /l\ / \ \ / \ / \ / C
+C / \ / \ \ / \ / \ / C
+C j| o |l1 | o | o| o | | o |o C
+C \ |/k\| |/ \| / |/ \| |/ \| C
+C \i/ \ / \ / / \ / \ C
+C o k1 o C
+C (I) (II) (III) (IV) C
+C C
+C eello5_1 eello5_2 eello5_3 eello5_4 C
+C C
+C Antiparallel chains C
+C C
+C o o o o C
+C /j\ / \ \ / \ / \ / C
+C / \ / \ \ / \ / \ / C
+C j1| o |l | o | o| o | | o |o C
+C \ |/k\| |/ \| / |/ \| |/ \| C
+C \i/ \ / \ / / \ / \ C
+C o k1 o C
+C (I) (II) (III) (IV) C
+C C
+C eello5_1 eello5_2 eello5_3 eello5_4 C
+C C
+C o denotes a local interaction, vertical lines an electrostatic interaction. C
+C C
+CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
+cd if (i.ne.2 .or. j.ne.6 .or. k.ne.3 .or. l.ne.5) then
+cd eello5=0.0d0
+cd return
+cd endif
+cd write (iout,*)
+cd & 'EELLO5: Contacts have occurred for peptide groups',i,j,
+cd & ' and',k,l
+ itk=itype2loc(itype(k))
+ itl=itype2loc(itype(l))
+ itj=itype2loc(itype(j))
+ eello5_1=0.0d0
+ eello5_2=0.0d0
+ eello5_3=0.0d0
+ eello5_4=0.0d0
+cd call checkint5(i,j,k,l,jj,kk,eel5_1_num,eel5_2_num,
+cd & eel5_3_num,eel5_4_num)
+ do iii=1,2
+ do kkk=1,5
+ do lll=1,3
+ derx(lll,kkk,iii)=0.0d0
+ enddo
+ enddo
+ enddo
+cd eij=facont_hb(jj,i)
+cd ekl=facont_hb(kk,k)
+cd ekont=eij*ekl
+cd write (iout,*)'Contacts have occurred for peptide groups',
+cd & i,j,' fcont:',eij,' eij',' and ',k,l
+cd goto 1111
+C Contribution from the graph I.
+cd write (2,*) 'AEA ',AEA(1,1,1),AEA(2,1,1),AEA(1,2,1),AEA(2,2,1)
+cd write (2,*) 'AEAb2',AEAb2(1,1,1),AEAb2(2,1,1)
+ call transpose2(EUg(1,1,k),auxmat(1,1))
+ call matmat2(AEA(1,1,1),auxmat(1,1),pizda(1,1))
+ vv(1)=pizda(1,1)-pizda(2,2)
+ vv(2)=pizda(1,2)+pizda(2,1)
+ eello5_1=scalar2(AEAb2(1,1,1),Ub2(1,k))
+ & +0.5d0*scalar2(vv(1),Dtobr2(1,i))
+ if (calc_grad) then
+C Explicit gradient in virtual-dihedral angles.
+ if (i.gt.1) g_corr5_loc(i-1)=g_corr5_loc(i-1)
+ & +ekont*(scalar2(AEAb2derg(1,2,1,1),Ub2(1,k))
+ & +0.5d0*scalar2(vv(1),Dtobr2der(1,i)))
+ call transpose2(EUgder(1,1,k),auxmat1(1,1))
+ call matmat2(AEA(1,1,1),auxmat1(1,1),pizda(1,1))
+ vv(1)=pizda(1,1)-pizda(2,2)
+ vv(2)=pizda(1,2)+pizda(2,1)
+ g_corr5_loc(k-1)=g_corr5_loc(k-1)
+ & +ekont*(scalar2(AEAb2(1,1,1),Ub2der(1,k))
+ & +0.5d0*scalar2(vv(1),Dtobr2(1,i)))
+ call matmat2(AEAderg(1,1,1),auxmat(1,1),pizda(1,1))
+ vv(1)=pizda(1,1)-pizda(2,2)
+ vv(2)=pizda(1,2)+pizda(2,1)
+ if (l.eq.j+1) then
+ if (l.lt.nres-1) g_corr5_loc(l-1)=g_corr5_loc(l-1)
+ & +ekont*(scalar2(AEAb2derg(1,1,1,1),Ub2(1,k))
+ & +0.5d0*scalar2(vv(1),Dtobr2(1,i)))
+ else
+ if (j.lt.nres-1) g_corr5_loc(j-1)=g_corr5_loc(j-1)
+ & +ekont*(scalar2(AEAb2derg(1,1,1,1),Ub2(1,k))
+ & +0.5d0*scalar2(vv(1),Dtobr2(1,i)))
+ endif
+C Cartesian gradient
+ do iii=1,2
+ do kkk=1,5
+ do lll=1,3
+ call matmat2(AEAderx(1,1,lll,kkk,iii,1),auxmat(1,1),
+ & pizda(1,1))
+ vv(1)=pizda(1,1)-pizda(2,2)
+ vv(2)=pizda(1,2)+pizda(2,1)
+ derx(lll,kkk,iii)=derx(lll,kkk,iii)
+ & +scalar2(AEAb2derx(1,lll,kkk,iii,1,1),Ub2(1,k))
+ & +0.5d0*scalar2(vv(1),Dtobr2(1,i))
+ enddo
+ enddo
+ enddo
+ endif ! calc_grad
+c goto 1112
+c1111 continue
+C Contribution from graph II
+ call transpose2(EE(1,1,k),auxmat(1,1))
+ call matmat2(auxmat(1,1),AEA(1,1,1),pizda(1,1))
+ vv(1)=pizda(1,1)+pizda(2,2)
+ vv(2)=pizda(2,1)-pizda(1,2)
+ eello5_2=scalar2(AEAb1(1,2,1),b1(1,k))
+ & -0.5d0*scalar2(vv(1),Ctobr(1,k))
+ if (calc_grad) then
+C Explicit gradient in virtual-dihedral angles.
+ g_corr5_loc(k-1)=g_corr5_loc(k-1)
+ & -0.5d0*ekont*scalar2(vv(1),Ctobrder(1,k))
+ call matmat2(auxmat(1,1),AEAderg(1,1,1),pizda(1,1))
+ vv(1)=pizda(1,1)+pizda(2,2)
+ vv(2)=pizda(2,1)-pizda(1,2)
+ if (l.eq.j+1) then
+ g_corr5_loc(l-1)=g_corr5_loc(l-1)
+ & +ekont*(scalar2(AEAb1derg(1,2,1),b1(1,k))
+ & -0.5d0*scalar2(vv(1),Ctobr(1,k)))
+ else
+ g_corr5_loc(j-1)=g_corr5_loc(j-1)
+ & +ekont*(scalar2(AEAb1derg(1,2,1),b1(1,k))
+ & -0.5d0*scalar2(vv(1),Ctobr(1,k)))
+ endif
+C Cartesian gradient
+ do iii=1,2
+ do kkk=1,5
+ do lll=1,3
+ call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,1),
+ & pizda(1,1))
+ vv(1)=pizda(1,1)+pizda(2,2)
+ vv(2)=pizda(2,1)-pizda(1,2)
+ derx(lll,kkk,iii)=derx(lll,kkk,iii)
+ & +scalar2(AEAb1derx(1,lll,kkk,iii,2,1),b1(1,k))
+ & -0.5d0*scalar2(vv(1),Ctobr(1,k))
+ enddo
+ enddo
+ enddo
+ endif ! calc_grad
+cd goto 1112
+cd1111 continue
+ if (l.eq.j+1) then
+cd goto 1110
+C Parallel orientation
+C Contribution from graph III
+ call transpose2(EUg(1,1,l),auxmat(1,1))
+ call matmat2(AEA(1,1,2),auxmat(1,1),pizda(1,1))
+ vv(1)=pizda(1,1)-pizda(2,2)
+ vv(2)=pizda(1,2)+pizda(2,1)
+ eello5_3=scalar2(AEAb2(1,1,2),Ub2(1,l))
+ & +0.5d0*scalar2(vv(1),Dtobr2(1,j))
+ if (calc_grad) then
+C Explicit gradient in virtual-dihedral angles.
+ g_corr5_loc(j-1)=g_corr5_loc(j-1)
+ & +ekont*(scalar2(AEAb2derg(1,2,1,2),Ub2(1,l))
+ & +0.5d0*scalar2(vv(1),Dtobr2der(1,j)))
+ call matmat2(AEAderg(1,1,2),auxmat(1,1),pizda(1,1))
+ vv(1)=pizda(1,1)-pizda(2,2)
+ vv(2)=pizda(1,2)+pizda(2,1)
+ g_corr5_loc(k-1)=g_corr5_loc(k-1)
+ & +ekont*(scalar2(AEAb2derg(1,1,1,2),Ub2(1,l))
+ & +0.5d0*scalar2(vv(1),Dtobr2(1,j)))
+ call transpose2(EUgder(1,1,l),auxmat1(1,1))
+ call matmat2(AEA(1,1,2),auxmat1(1,1),pizda(1,1))
+ vv(1)=pizda(1,1)-pizda(2,2)
+ vv(2)=pizda(1,2)+pizda(2,1)
+ g_corr5_loc(l-1)=g_corr5_loc(l-1)
+ & +ekont*(scalar2(AEAb2(1,1,2),Ub2der(1,l))
+ & +0.5d0*scalar2(vv(1),Dtobr2(1,j)))
+C Cartesian gradient
+ do iii=1,2
+ do kkk=1,5
+ do lll=1,3
+ call matmat2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1),
+ & pizda(1,1))
+ vv(1)=pizda(1,1)-pizda(2,2)
+ vv(2)=pizda(1,2)+pizda(2,1)
+ derx(lll,kkk,iii)=derx(lll,kkk,iii)
+ & +scalar2(AEAb2derx(1,lll,kkk,iii,1,2),Ub2(1,l))
+ & +0.5d0*scalar2(vv(1),Dtobr2(1,j))
+ enddo
+ enddo
+ enddo
+cd goto 1112
+C Contribution from graph IV
+cd1110 continue
+ call transpose2(EE(1,1,l),auxmat(1,1))
+ call matmat2(auxmat(1,1),AEA(1,1,2),pizda(1,1))
+ vv(1)=pizda(1,1)+pizda(2,2)
+ vv(2)=pizda(2,1)-pizda(1,2)
+ eello5_4=scalar2(AEAb1(1,2,2),b1(1,l))
+ & -0.5d0*scalar2(vv(1),Ctobr(1,l))
+C Explicit gradient in virtual-dihedral angles.
+ g_corr5_loc(l-1)=g_corr5_loc(l-1)
+ & -0.5d0*ekont*scalar2(vv(1),Ctobrder(1,l))
+ call matmat2(auxmat(1,1),AEAderg(1,1,2),pizda(1,1))
+ vv(1)=pizda(1,1)+pizda(2,2)
+ vv(2)=pizda(2,1)-pizda(1,2)
+ g_corr5_loc(k-1)=g_corr5_loc(k-1)
+ & +ekont*(scalar2(AEAb1derg(1,2,2),b1(1,l))
+ & -0.5d0*scalar2(vv(1),Ctobr(1,l)))
+C Cartesian gradient
+ do iii=1,2
+ do kkk=1,5
+ do lll=1,3
+ call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
+ & pizda(1,1))
+ vv(1)=pizda(1,1)+pizda(2,2)
+ vv(2)=pizda(2,1)-pizda(1,2)
+ derx(lll,kkk,iii)=derx(lll,kkk,iii)
+ & +scalar2(AEAb1derx(1,lll,kkk,iii,2,2),b1(1,l))
+ & -0.5d0*scalar2(vv(1),Ctobr(1,l))
+ enddo
+ enddo
+ enddo
+ endif ! calc_grad
+ else
+C Antiparallel orientation
+C Contribution from graph III
+c goto 1110
+ call transpose2(EUg(1,1,j),auxmat(1,1))
+ call matmat2(AEA(1,1,2),auxmat(1,1),pizda(1,1))
+ vv(1)=pizda(1,1)-pizda(2,2)
+ vv(2)=pizda(1,2)+pizda(2,1)
+ eello5_3=scalar2(AEAb2(1,1,2),Ub2(1,j))
+ & +0.5d0*scalar2(vv(1),Dtobr2(1,l))
+ if (calc_grad) then
+C Explicit gradient in virtual-dihedral angles.
+ g_corr5_loc(l-1)=g_corr5_loc(l-1)
+ & +ekont*(scalar2(AEAb2derg(1,2,1,2),Ub2(1,j))
+ & +0.5d0*scalar2(vv(1),Dtobr2der(1,l)))
+ call matmat2(AEAderg(1,1,2),auxmat(1,1),pizda(1,1))
+ vv(1)=pizda(1,1)-pizda(2,2)
+ vv(2)=pizda(1,2)+pizda(2,1)
+ g_corr5_loc(k-1)=g_corr5_loc(k-1)
+ & +ekont*(scalar2(AEAb2derg(1,1,1,2),Ub2(1,j))
+ & +0.5d0*scalar2(vv(1),Dtobr2(1,l)))
+ call transpose2(EUgder(1,1,j),auxmat1(1,1))
+ call matmat2(AEA(1,1,2),auxmat1(1,1),pizda(1,1))
+ vv(1)=pizda(1,1)-pizda(2,2)
+ vv(2)=pizda(1,2)+pizda(2,1)
+ g_corr5_loc(j-1)=g_corr5_loc(j-1)
+ & +ekont*(scalar2(AEAb2(1,1,2),Ub2der(1,j))
+ & +0.5d0*scalar2(vv(1),Dtobr2(1,l)))
+C Cartesian gradient
+ do iii=1,2
+ do kkk=1,5
+ do lll=1,3
+ call matmat2(AEAderx(1,1,lll,kkk,iii,2),auxmat(1,1),
+ & pizda(1,1))
+ vv(1)=pizda(1,1)-pizda(2,2)
+ vv(2)=pizda(1,2)+pizda(2,1)
+ derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)
+ & +scalar2(AEAb2derx(1,lll,kkk,iii,1,2),Ub2(1,j))
+ & +0.5d0*scalar2(vv(1),Dtobr2(1,l))
+ enddo
+ enddo
+ enddo
+ endif ! calc_grad
+cd goto 1112
+C Contribution from graph IV
+1110 continue
+ call transpose2(EE(1,1,j),auxmat(1,1))
+ call matmat2(auxmat(1,1),AEA(1,1,2),pizda(1,1))
+ vv(1)=pizda(1,1)+pizda(2,2)
+ vv(2)=pizda(2,1)-pizda(1,2)
+ eello5_4=scalar2(AEAb1(1,2,2),b1(1,j))
+ & -0.5d0*scalar2(vv(1),Ctobr(1,j))
+ if (calc_grad) then
+C Explicit gradient in virtual-dihedral angles.
+ g_corr5_loc(j-1)=g_corr5_loc(j-1)
+ & -0.5d0*ekont*scalar2(vv(1),Ctobrder(1,j))
+ call matmat2(auxmat(1,1),AEAderg(1,1,2),pizda(1,1))
+ vv(1)=pizda(1,1)+pizda(2,2)
+ vv(2)=pizda(2,1)-pizda(1,2)
+ g_corr5_loc(k-1)=g_corr5_loc(k-1)
+ & +ekont*(scalar2(AEAb1derg(1,2,2),b1(1,j))
+ & -0.5d0*scalar2(vv(1),Ctobr(1,j)))
+C Cartesian gradient
+ do iii=1,2
+ do kkk=1,5
+ do lll=1,3
+ call matmat2(auxmat(1,1),AEAderx(1,1,lll,kkk,iii,2),
+ & pizda(1,1))
+ vv(1)=pizda(1,1)+pizda(2,2)
+ vv(2)=pizda(2,1)-pizda(1,2)
+ derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)
+ & +scalar2(AEAb1derx(1,lll,kkk,iii,2,2),b1(1,j))
+ & -0.5d0*scalar2(vv(1),Ctobr(1,j))
+ enddo
+ enddo
+ enddo
+ endif ! calc_grad
+ endif
+1112 continue
+ eel5=eello5_1+eello5_2+eello5_3+eello5_4
+cd if (i.eq.2 .and. j.eq.8 .and. k.eq.3 .and. l.eq.7) then
+cd write (2,*) 'ijkl',i,j,k,l
+cd write (2,*) 'eello5_1',eello5_1,' eello5_2',eello5_2,
+cd & ' eello5_3',eello5_3,' eello5_4',eello5_4
+cd endif
+cd write(iout,*) 'eello5_1',eello5_1,' eel5_1_num',16*eel5_1_num
+cd write(iout,*) 'eello5_2',eello5_2,' eel5_2_num',16*eel5_2_num
+cd write(iout,*) 'eello5_3',eello5_3,' eel5_3_num',16*eel5_3_num
+cd write(iout,*) 'eello5_4',eello5_4,' eel5_4_num',16*eel5_4_num
+ if (calc_grad) then
+ if (j.lt.nres-1) then
+ j1=j+1
+ j2=j-1
+ else
+ j1=j-1
+ j2=j-2
+ endif
+ if (l.lt.nres-1) then
+ l1=l+1
+ l2=l-1
+ else
+ l1=l-1
+ l2=l-2
+ endif
+cd eij=1.0d0
+cd ekl=1.0d0
+cd ekont=1.0d0
+cd write (2,*) 'eij',eij,' ekl',ekl,' ekont',ekont
+C 2/11/08 AL Gradients over DC's connecting interacting sites will be
+C summed up outside the subrouine as for the other subroutines
+C handling long-range interactions. The old code is commented out
+C with "cgrad" to keep track of changes.
+ do ll=1,3
+cgrad ggg1(ll)=eel5*g_contij(ll,1)
+cgrad ggg2(ll)=eel5*g_contij(ll,2)
+ gradcorr5ij=eel5*g_contij(ll,1)+ekont*derx(ll,1,1)
+ gradcorr5kl=eel5*g_contij(ll,2)+ekont*derx(ll,1,2)
+c write (iout,'(a,3i3,a,5f8.3,2i3,a,5f8.3,a,f8.3)')
+c & "ecorr5",ll,i,j," derx",derx(ll,2,1),derx(ll,3,1),derx(ll,4,1),
+c & derx(ll,5,1),k,l," derx",derx(ll,2,2),derx(ll,3,2),
+c & derx(ll,4,2),derx(ll,5,2)," ekont",ekont
+c write (iout,'(a,3i3,a,3f8.3,2i3,a,3f8.3)')
+c & "ecorr5",ll,i,j," gradcorr5",g_contij(ll,1),derx(ll,1,1),
+c & gradcorr5ij,
+c & k,l," gradcorr5",g_contij(ll,2),derx(ll,1,2),gradcorr5kl
+cold ghalf=0.5d0*eel5*ekl*gacont_hbr(ll,jj,i)
+cgrad ghalf=0.5d0*ggg1(ll)
+cd ghalf=0.0d0
+ gradcorr5(ll,i)=gradcorr5(ll,i)+ekont*derx(ll,2,1)
+ gradcorr5(ll,i+1)=gradcorr5(ll,i+1)+ekont*derx(ll,3,1)
+ gradcorr5(ll,j)=gradcorr5(ll,j)+ekont*derx(ll,4,1)
+ gradcorr5(ll,j1)=gradcorr5(ll,j1)+ekont*derx(ll,5,1)
+ gradcorr5_long(ll,j)=gradcorr5_long(ll,j)+gradcorr5ij
+ gradcorr5_long(ll,i)=gradcorr5_long(ll,i)-gradcorr5ij
+cold ghalf=0.5d0*eel5*eij*gacont_hbr(ll,kk,k)
+cgrad ghalf=0.5d0*ggg2(ll)
+cd ghalf=0.0d0
+ gradcorr5(ll,k)=gradcorr5(ll,k)+ekont*derx(ll,2,2)
+ gradcorr5(ll,k+1)=gradcorr5(ll,k+1)+ekont*derx(ll,3,2)
+ gradcorr5(ll,l)=gradcorr5(ll,l)+ekont*derx(ll,4,2)
+ gradcorr5(ll,l1)=gradcorr5(ll,l1)+ekont*derx(ll,5,2)
+ gradcorr5_long(ll,l)=gradcorr5_long(ll,l)+gradcorr5kl
+ gradcorr5_long(ll,k)=gradcorr5_long(ll,k)-gradcorr5kl
+ enddo
+ endif ! calc_grad
+cd goto 1112
+cgrad do m=i+1,j-1
+cgrad do ll=1,3
+cold gradcorr5(ll,m)=gradcorr5(ll,m)+eel5*ekl*gacont_hbr(ll,jj,i)
+cgrad gradcorr5(ll,m)=gradcorr5(ll,m)+ggg1(ll)
+cgrad enddo
+cgrad enddo
+cgrad do m=k+1,l-1
+cgrad do ll=1,3
+cold gradcorr5(ll,m)=gradcorr5(ll,m)+eel5*eij*gacont_hbr(ll,kk,k)
+cgrad gradcorr5(ll,m)=gradcorr5(ll,m)+ggg2(ll)
+cgrad enddo
+cgrad enddo
+c1112 continue
+cgrad do m=i+2,j2
+cgrad do ll=1,3
+cgrad gradcorr5(ll,m)=gradcorr5(ll,m)+ekont*derx(ll,1,1)
+cgrad enddo
+cgrad enddo
+cgrad do m=k+2,l2
+cgrad do ll=1,3
+cgrad gradcorr5(ll,m)=gradcorr5(ll,m)+ekont*derx(ll,1,2)
+cgrad enddo
+cgrad enddo
+cd do iii=1,nres-3
+cd write (2,*) iii,g_corr5_loc(iii)
+cd enddo
+ eello5=ekont*eel5
+cd write (2,*) 'ekont',ekont
+cd write (iout,*) 'eello5',ekont*eel5
+ return
+ end
+c--------------------------------------------------------------------------
+ double precision function eello6(i,j,k,l,jj,kk)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.CHAIN'
+ include 'COMMON.DERIV'
+ include 'COMMON.INTERACT'
+ include 'COMMON.CONTACTS'
+ include 'COMMON.TORSION'
+ include 'COMMON.VAR'
+ include 'COMMON.GEO'
+ include 'COMMON.FFIELD'
+ double precision ggg1(3),ggg2(3)
+cd if (i.ne.1 .or. j.ne.3 .or. k.ne.2 .or. l.ne.4) then
+cd eello6=0.0d0
+cd return
+cd endif
+cd write (iout,*)
+cd & 'EELLO6: Contacts have occurred for peptide groups',i,j,
+cd & ' and',k,l
+ eello6_1=0.0d0
+ eello6_2=0.0d0
+ eello6_3=0.0d0
+ eello6_4=0.0d0
+ eello6_5=0.0d0
+ eello6_6=0.0d0
+cd call checkint6(i,j,k,l,jj,kk,eel6_1_num,eel6_2_num,
+cd & eel6_3_num,eel6_4_num,eel6_5_num,eel6_6_num)
+ do iii=1,2
+ do kkk=1,5
+ do lll=1,3
+ derx(lll,kkk,iii)=0.0d0
+ enddo
+ enddo
+ enddo
+cd eij=facont_hb(jj,i)
+cd ekl=facont_hb(kk,k)
+cd ekont=eij*ekl
+cd eij=1.0d0
+cd ekl=1.0d0
+cd ekont=1.0d0
+ if (l.eq.j+1) then
+ eello6_1=eello6_graph1(i,j,k,l,1,.false.)
+ eello6_2=eello6_graph1(j,i,l,k,2,.false.)
+ eello6_3=eello6_graph2(i,j,k,l,jj,kk,.false.)
+ eello6_4=eello6_graph4(i,j,k,l,jj,kk,1,.false.)
+ eello6_5=eello6_graph4(j,i,l,k,jj,kk,2,.false.)
+ eello6_6=eello6_graph3(i,j,k,l,jj,kk,.false.)
+ else
+ eello6_1=eello6_graph1(i,j,k,l,1,.false.)
+ eello6_2=eello6_graph1(l,k,j,i,2,.true.)
+ eello6_3=eello6_graph2(i,l,k,j,jj,kk,.true.)
+ eello6_4=eello6_graph4(i,j,k,l,jj,kk,1,.false.)
+ if (wturn6.eq.0.0d0 .or. j.ne.i+4) then
+ eello6_5=eello6_graph4(l,k,j,i,kk,jj,2,.true.)
+ else
+ eello6_5=0.0d0
+ endif
+ eello6_6=eello6_graph3(i,l,k,j,jj,kk,.true.)
+ endif
+C If turn contributions are considered, they will be handled separately.
+ eel6=eello6_1+eello6_2+eello6_3+eello6_4+eello6_5+eello6_6
+cd write(iout,*) 'eello6_1',eello6_1!,' eel6_1_num',16*eel6_1_num
+cd write(iout,*) 'eello6_2',eello6_2!,' eel6_2_num',16*eel6_2_num
+cd write(iout,*) 'eello6_3',eello6_3!,' eel6_3_num',16*eel6_3_num
+cd write(iout,*) 'eello6_4',eello6_4!,' eel6_4_num',16*eel6_4_num
+cd write(iout,*) 'eello6_5',eello6_5!,' eel6_5_num',16*eel6_5_num
+cd write(iout,*) 'eello6_6',eello6_6!,' eel6_6_num',16*eel6_6_num
+cd goto 1112
+ if (calc_grad) then
+ if (j.lt.nres-1) then
+ j1=j+1
+ j2=j-1
+ else
+ j1=j-1
+ j2=j-2
+ endif
+ if (l.lt.nres-1) then
+ l1=l+1
+ l2=l-1
+ else
+ l1=l-1
+ l2=l-2
+ endif
+ do ll=1,3
+cgrad ggg1(ll)=eel6*g_contij(ll,1)
+cgrad ggg2(ll)=eel6*g_contij(ll,2)
+cold ghalf=0.5d0*eel6*ekl*gacont_hbr(ll,jj,i)
+cgrad ghalf=0.5d0*ggg1(ll)
+cd ghalf=0.0d0
+ gradcorr6ij=eel6*g_contij(ll,1)+ekont*derx(ll,1,1)
+ gradcorr6kl=eel6*g_contij(ll,2)+ekont*derx(ll,1,2)
+ gradcorr6(ll,i)=gradcorr6(ll,i)+ekont*derx(ll,2,1)
+ gradcorr6(ll,i+1)=gradcorr6(ll,i+1)+ekont*derx(ll,3,1)
+ gradcorr6(ll,j)=gradcorr6(ll,j)+ekont*derx(ll,4,1)
+ gradcorr6(ll,j1)=gradcorr6(ll,j1)+ekont*derx(ll,5,1)
+ gradcorr6_long(ll,j)=gradcorr6_long(ll,j)+gradcorr6ij
+ gradcorr6_long(ll,i)=gradcorr6_long(ll,i)-gradcorr6ij
+cgrad ghalf=0.5d0*ggg2(ll)
+cold ghalf=0.5d0*eel6*eij*gacont_hbr(ll,kk,k)
+cd ghalf=0.0d0
+ gradcorr6(ll,k)=gradcorr6(ll,k)+ekont*derx(ll,2,2)
+ gradcorr6(ll,k+1)=gradcorr6(ll,k+1)+ekont*derx(ll,3,2)
+ gradcorr6(ll,l)=gradcorr6(ll,l)+ekont*derx(ll,4,2)
+ gradcorr6(ll,l1)=gradcorr6(ll,l1)+ekont*derx(ll,5,2)
+ gradcorr6_long(ll,l)=gradcorr6_long(ll,l)+gradcorr6kl
+ gradcorr6_long(ll,k)=gradcorr6_long(ll,k)-gradcorr6kl
+ enddo
+ endif ! calc_grad
+cd goto 1112
+cgrad do m=i+1,j-1
+cgrad do ll=1,3
+cold gradcorr6(ll,m)=gradcorr6(ll,m)+eel6*ekl*gacont_hbr(ll,jj,i)
+cgrad gradcorr6(ll,m)=gradcorr6(ll,m)+ggg1(ll)
+cgrad enddo
+cgrad enddo
+cgrad do m=k+1,l-1
+cgrad do ll=1,3
+cold gradcorr6(ll,m)=gradcorr6(ll,m)+eel6*eij*gacont_hbr(ll,kk,k)
+cgrad gradcorr6(ll,m)=gradcorr6(ll,m)+ggg2(ll)
+cgrad enddo
+cgrad enddo
+cgrad1112 continue
+cgrad do m=i+2,j2
+cgrad do ll=1,3
+cgrad gradcorr6(ll,m)=gradcorr6(ll,m)+ekont*derx(ll,1,1)
+cgrad enddo
+cgrad enddo
+cgrad do m=k+2,l2
+cgrad do ll=1,3
+cgrad gradcorr6(ll,m)=gradcorr6(ll,m)+ekont*derx(ll,1,2)
+cgrad enddo
+cgrad enddo
+cd do iii=1,nres-3
+cd write (2,*) iii,g_corr6_loc(iii)
+cd enddo
+ eello6=ekont*eel6
+cd write (2,*) 'ekont',ekont
+cd write (iout,*) 'eello6',ekont*eel6
+ return
+ end
+c--------------------------------------------------------------------------
+ double precision function eello6_graph1(i,j,k,l,imat,swap)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.CHAIN'
+ include 'COMMON.DERIV'
+ include 'COMMON.INTERACT'
+ include 'COMMON.CONTACTS'
+ include 'COMMON.TORSION'
+ include 'COMMON.VAR'
+ include 'COMMON.GEO'
+ double precision vv(2),vv1(2),pizda(2,2),auxmat(2,2),pizda1(2,2)
+ logical swap
+ logical lprn
+ common /kutas/ lprn
+CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
+C C
+C Parallel Antiparallel C
+C C
+C o o C
+C /l\ /j\ C
+C / \ / \ C
+C /| o | | o |\ C
+C \ j|/k\| / \ |/k\|l / C
+C \ / \ / \ / \ / C
+C o o o o C
+C i i C
+C C
+CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
+ itk=itype2loc(itype(k))
+ s1= scalar2(AEAb1(1,2,imat),CUgb2(1,i))
+ s2=-scalar2(AEAb2(1,1,imat),Ug2Db1t(1,k))
+ s3= scalar2(AEAb2(1,1,imat),CUgb2(1,k))
+ call transpose2(EUgC(1,1,k),auxmat(1,1))
+ call matmat2(AEA(1,1,imat),auxmat(1,1),pizda1(1,1))
+ vv1(1)=pizda1(1,1)-pizda1(2,2)
+ vv1(2)=pizda1(1,2)+pizda1(2,1)
+ s4=0.5d0*scalar2(vv1(1),Dtobr2(1,i))
+ vv(1)=AEAb1(1,2,imat)*b1(1,k)-AEAb1(2,2,imat)*b1(2,k)
+ vv(2)=AEAb1(1,2,imat)*b1(2,k)+AEAb1(2,2,imat)*b1(1,k)
+ s5=scalar2(vv(1),Dtobr2(1,i))
+cd write (2,*) 's1',s1,' s2',s2,' s3',s3,' s4', s4,' s5',s5
+ eello6_graph1=-0.5d0*(s1+s2+s3+s4+s5)
+ if (calc_grad) then
+ if (i.gt.1) g_corr6_loc(i-1)=g_corr6_loc(i-1)
+ & -0.5d0*ekont*(scalar2(AEAb1(1,2,imat),CUgb2der(1,i))
+ & -scalar2(AEAb2derg(1,2,1,imat),Ug2Db1t(1,k))
+ & +scalar2(AEAb2derg(1,2,1,imat),CUgb2(1,k))
+ & +0.5d0*scalar2(vv1(1),Dtobr2der(1,i))
+ & +scalar2(vv(1),Dtobr2der(1,i)))
+ call matmat2(AEAderg(1,1,imat),auxmat(1,1),pizda1(1,1))
+ vv1(1)=pizda1(1,1)-pizda1(2,2)
+ vv1(2)=pizda1(1,2)+pizda1(2,1)
+ vv(1)=AEAb1derg(1,2,imat)*b1(1,k)-AEAb1derg(2,2,imat)*b1(2,k)
+ vv(2)=AEAb1derg(1,2,imat)*b1(2,k)+AEAb1derg(2,2,imat)*b1(1,k)
+ if (l.eq.j+1) then
+ g_corr6_loc(l-1)=g_corr6_loc(l-1)
+ & +ekont*(-0.5d0*(scalar2(AEAb1derg(1,2,imat),CUgb2(1,i))
+ & -scalar2(AEAb2derg(1,1,1,imat),Ug2Db1t(1,k))
+ & +scalar2(AEAb2derg(1,1,1,imat),CUgb2(1,k))
+ & +0.5d0*scalar2(vv1(1),Dtobr2(1,i))+scalar2(vv(1),Dtobr2(1,i))))
+ else
+ g_corr6_loc(j-1)=g_corr6_loc(j-1)
+ & +ekont*(-0.5d0*(scalar2(AEAb1derg(1,2,imat),CUgb2(1,i))
+ & -scalar2(AEAb2derg(1,1,1,imat),Ug2Db1t(1,k))
+ & +scalar2(AEAb2derg(1,1,1,imat),CUgb2(1,k))
+ & +0.5d0*scalar2(vv1(1),Dtobr2(1,i))+scalar2(vv(1),Dtobr2(1,i))))
+ endif
+ call transpose2(EUgCder(1,1,k),auxmat(1,1))
+ call matmat2(AEA(1,1,imat),auxmat(1,1),pizda1(1,1))
+ vv1(1)=pizda1(1,1)-pizda1(2,2)
+ vv1(2)=pizda1(1,2)+pizda1(2,1)
+ if (k.gt.1) g_corr6_loc(k-1)=g_corr6_loc(k-1)
+ & +ekont*(-0.5d0*(-scalar2(AEAb2(1,1,imat),Ug2Db1tder(1,k))
+ & +scalar2(AEAb2(1,1,imat),CUgb2der(1,k))
+ & +0.5d0*scalar2(vv1(1),Dtobr2(1,i))))
+ do iii=1,2
+ if (swap) then
+ ind=3-iii
+ else
+ ind=iii
+ endif
+ do kkk=1,5
+ do lll=1,3
+ s1= scalar2(AEAb1derx(1,lll,kkk,iii,2,imat),CUgb2(1,i))
+ s2=-scalar2(AEAb2derx(1,lll,kkk,iii,1,imat),Ug2Db1t(1,k))
+ s3= scalar2(AEAb2derx(1,lll,kkk,iii,1,imat),CUgb2(1,k))
+ call transpose2(EUgC(1,1,k),auxmat(1,1))
+ call matmat2(AEAderx(1,1,lll,kkk,iii,imat),auxmat(1,1),
+ & pizda1(1,1))
+ vv1(1)=pizda1(1,1)-pizda1(2,2)
+ vv1(2)=pizda1(1,2)+pizda1(2,1)
+ s4=0.5d0*scalar2(vv1(1),Dtobr2(1,i))
+ vv(1)=AEAb1derx(1,lll,kkk,iii,2,imat)*b1(1,k)
+ & -AEAb1derx(2,lll,kkk,iii,2,imat)*b1(2,k)
+ vv(2)=AEAb1derx(1,lll,kkk,iii,2,imat)*b1(2,k)
+ & +AEAb1derx(2,lll,kkk,iii,2,imat)*b1(1,k)
+ s5=scalar2(vv(1),Dtobr2(1,i))
+ derx(lll,kkk,ind)=derx(lll,kkk,ind)-0.5d0*(s1+s2+s3+s4+s5)
+ enddo
+ enddo
+ enddo
+ endif ! calc_grad
+ return
+ end
+c----------------------------------------------------------------------------
+ double precision function eello6_graph2(i,j,k,l,jj,kk,swap)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.CHAIN'
+ include 'COMMON.DERIV'
+ include 'COMMON.INTERACT'
+ include 'COMMON.CONTACTS'
+ include 'COMMON.TORSION'
+ include 'COMMON.VAR'
+ include 'COMMON.GEO'
+ logical swap
+ double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2),
+ & auxvec1(2),auxvec2(2),auxmat1(2,2)
+ logical lprn
+ common /kutas/ lprn
+CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
+C C
+C Parallel Antiparallel C
+C C
+C o o C
+C \ /l\ /j\ / C
+C \ / \ / \ / C
+C o| o | | o |o C
+C \ j|/k\| \ |/k\|l C
+C \ / \ \ / \ C
+C o o C
+C i i C
+C C
+CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
+cd write (2,*) 'eello6_graph2: i,',i,' j',j,' k',k,' l',l
+C AL 7/4/01 s1 would occur in the sixth-order moment,
+C but not in a cluster cumulant
+#ifdef MOMENT
+ s1=dip(1,jj,i)*dip(1,kk,k)
+#endif
+ call matvec2(ADtEA1(1,1,1),Ub2(1,k),auxvec(1))
+ s2=-0.5d0*scalar2(Ub2(1,i),auxvec(1))
+ call matvec2(ADtEA(1,1,2),Ub2(1,l),auxvec1(1))
+ s3=-0.5d0*scalar2(Ub2(1,j),auxvec1(1))
+ call transpose2(EUg(1,1,k),auxmat(1,1))
+ call matmat2(ADtEA1(1,1,1),auxmat(1,1),pizda(1,1))
+ vv(1)=pizda(1,1)-pizda(2,2)
+ vv(2)=pizda(1,2)+pizda(2,1)
+ s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
+cd write (2,*) 'eello6_graph2:','s1',s1,' s2',s2,' s3',s3,' s4',s4
+#ifdef MOMENT
+ eello6_graph2=-(s1+s2+s3+s4)
+#else
+ eello6_graph2=-(s2+s3+s4)
+#endif
+c eello6_graph2=-s3
+C Derivatives in gamma(i-1)
+ if (calc_grad) then
+ if (i.gt.1) then
+#ifdef MOMENT
+ s1=dipderg(1,jj,i)*dip(1,kk,k)
+#endif
+ s2=-0.5d0*scalar2(Ub2der(1,i),auxvec(1))
+ call matvec2(ADtEAderg(1,1,1,2),Ub2(1,l),auxvec2(1))
+ s3=-0.5d0*scalar2(Ub2(1,j),auxvec2(1))
+ s4=-0.25d0*scalar2(vv(1),Dtobr2der(1,i))
+#ifdef MOMENT
+ g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s1+s2+s3+s4)
+#else
+ g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s2+s3+s4)
+#endif
+c g_corr6_loc(i-1)=g_corr6_loc(i-1)-s3
+ endif
+C Derivatives in gamma(k-1)
+#ifdef MOMENT
+ s1=dip(1,jj,i)*dipderg(1,kk,k)
+#endif
+ call matvec2(ADtEA1(1,1,1),Ub2der(1,k),auxvec2(1))
+ s2=-0.5d0*scalar2(Ub2(1,i),auxvec2(1))
+ call matvec2(ADtEAderg(1,1,2,2),Ub2(1,l),auxvec2(1))
+ s3=-0.5d0*scalar2(Ub2(1,j),auxvec2(1))
+ call transpose2(EUgder(1,1,k),auxmat1(1,1))
+ call matmat2(ADtEA1(1,1,1),auxmat1(1,1),pizda(1,1))
+ vv(1)=pizda(1,1)-pizda(2,2)
+ vv(2)=pizda(1,2)+pizda(2,1)
+ s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
+#ifdef MOMENT
+ g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s1+s2+s3+s4)
+#else
+ g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s2+s3+s4)
+#endif
+c g_corr6_loc(k-1)=g_corr6_loc(k-1)-s3
+C Derivatives in gamma(j-1) or gamma(l-1)
+ if (j.gt.1) then
+#ifdef MOMENT
+ s1=dipderg(3,jj,i)*dip(1,kk,k)
+#endif
+ call matvec2(ADtEA1derg(1,1,1,1),Ub2(1,k),auxvec2(1))
+ s2=-0.5d0*scalar2(Ub2(1,i),auxvec2(1))
+ s3=-0.5d0*scalar2(Ub2der(1,j),auxvec1(1))
+ call matmat2(ADtEA1derg(1,1,1,1),auxmat(1,1),pizda(1,1))
+ vv(1)=pizda(1,1)-pizda(2,2)
+ vv(2)=pizda(1,2)+pizda(2,1)
+ s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
+#ifdef MOMENT
+ if (swap) then
+ g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*s1
+ else
+ g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*s1
+ endif
+#endif
+ g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*(s2+s3+s4)
+c g_corr6_loc(j-1)=g_corr6_loc(j-1)-s3
+ endif
+C Derivatives in gamma(l-1) or gamma(j-1)
+ if (l.gt.1) then
+#ifdef MOMENT
+ s1=dip(1,jj,i)*dipderg(3,kk,k)
+#endif
+ call matvec2(ADtEA1derg(1,1,2,1),Ub2(1,k),auxvec2(1))
+ s2=-0.5d0*scalar2(Ub2(1,i),auxvec2(1))
+ call matvec2(ADtEA(1,1,2),Ub2der(1,l),auxvec2(1))
+ s3=-0.5d0*scalar2(Ub2(1,j),auxvec2(1))
+ call matmat2(ADtEA1derg(1,1,2,1),auxmat(1,1),pizda(1,1))
+ vv(1)=pizda(1,1)-pizda(2,2)
+ vv(2)=pizda(1,2)+pizda(2,1)
+ s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
+#ifdef MOMENT
+ if (swap) then
+ g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*s1
+ else
+ g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*s1
+ endif
+#endif
+ g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*(s2+s3+s4)
+c g_corr6_loc(l-1)=g_corr6_loc(l-1)-s3
+ endif
+C Cartesian derivatives.
+ if (lprn) then
+ write (2,*) 'In eello6_graph2'
+ do iii=1,2
+ write (2,*) 'iii=',iii
+ do kkk=1,5
+ write (2,*) 'kkk=',kkk
+ do jjj=1,2
+ write (2,'(3(2f10.5),5x)')
+ & ((ADtEA1derx(jjj,mmm,lll,kkk,iii,1),mmm=1,2),lll=1,3)
+ enddo
+ enddo
+ enddo
+ endif
+ do iii=1,2
+ do kkk=1,5
+ do lll=1,3
+#ifdef MOMENT
+ if (iii.eq.1) then
+ s1=dipderx(lll,kkk,1,jj,i)*dip(1,kk,k)
+ else
+ s1=dip(1,jj,i)*dipderx(lll,kkk,1,kk,k)
+ endif
+#endif
+ call matvec2(ADtEA1derx(1,1,lll,kkk,iii,1),Ub2(1,k),
+ & auxvec(1))
+ s2=-0.5d0*scalar2(Ub2(1,i),auxvec(1))
+ call matvec2(ADtEAderx(1,1,lll,kkk,iii,2),Ub2(1,l),
+ & auxvec(1))
+ s3=-0.5d0*scalar2(Ub2(1,j),auxvec(1))
+ call transpose2(EUg(1,1,k),auxmat(1,1))
+ call matmat2(ADtEA1derx(1,1,lll,kkk,iii,1),auxmat(1,1),
+ & pizda(1,1))
+ vv(1)=pizda(1,1)-pizda(2,2)
+ vv(2)=pizda(1,2)+pizda(2,1)
+ s4=-0.25d0*scalar2(vv(1),Dtobr2(1,i))
+cd write (2,*) 's1',s1,' s2',s2,' s3',s3,' s4',s4
+#ifdef MOMENT
+ derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s1+s2+s4)
+#else
+ derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s2+s4)
+#endif
+ if (swap) then
+ derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-s3
+ else
+ derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
+ endif
+ enddo
+ enddo
+ enddo
+ endif ! calc_grad
+ return
+ end
+c----------------------------------------------------------------------------
+ double precision function eello6_graph3(i,j,k,l,jj,kk,swap)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.CHAIN'
+ include 'COMMON.DERIV'
+ include 'COMMON.INTERACT'
+ include 'COMMON.CONTACTS'
+ include 'COMMON.TORSION'
+ include 'COMMON.VAR'
+ include 'COMMON.GEO'
+ double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2)
+ logical swap
+CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
+C C
+C Parallel Antiparallel C
+C C
+C o o C
+C /l\ / \ /j\ C
+C / \ / \ / \ C
+C /| o |o o| o |\ C
+C j|/k\| / |/k\|l / C
+C / \ / / \ / C
+C / o / o C
+C i i C
+C C
+CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
+C
+C 4/7/01 AL Component s1 was removed, because it pertains to the respective
+C energy moment and not to the cluster cumulant.
+ iti=itortyp(itype(i))
+ if (j.lt.nres-1) then
+ itj1=itype2loc(itype(j+1))
+ else
+ itj1=nloctyp
+ endif
+ itk=itype2loc(itype(k))
+ itk1=itype2loc(itype(k+1))
+ if (l.lt.nres-1) then
+ itl1=itype2loc(itype(l+1))
+ else
+ itl1=nloctyp
+ endif
+#ifdef MOMENT
+ s1=dip(4,jj,i)*dip(4,kk,k)
+#endif
+ call matvec2(AECA(1,1,1),b1(1,k+1),auxvec(1))
+ s2=0.5d0*scalar2(b1(1,k),auxvec(1))
+ call matvec2(AECA(1,1,2),b1(1,l+1),auxvec(1))
+ s3=0.5d0*scalar2(b1(1,j+1),auxvec(1))
+ call transpose2(EE(1,1,k),auxmat(1,1))
+ call matmat2(auxmat(1,1),AECA(1,1,1),pizda(1,1))
+ vv(1)=pizda(1,1)+pizda(2,2)
+ vv(2)=pizda(2,1)-pizda(1,2)
+ s4=-0.25d0*scalar2(vv(1),Ctobr(1,k))
+cd write (2,*) 'eello6_graph3:','s1',s1,' s2',s2,' s3',s3,' s4',s4,
+cd & "sum",-(s2+s3+s4)
+#ifdef MOMENT
+ eello6_graph3=-(s1+s2+s3+s4)
+#else
+ eello6_graph3=-(s2+s3+s4)
+#endif
+c eello6_graph3=-s4
+C Derivatives in gamma(k-1)
+ if (calc_grad) then
+ call matvec2(AECAderg(1,1,2),b1(1,l+1),auxvec(1))
+ s3=0.5d0*scalar2(b1(1,j+1),auxvec(1))
+ s4=-0.25d0*scalar2(vv(1),Ctobrder(1,k))
+ g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s3+s4)
+C Derivatives in gamma(l-1)
+ call matvec2(AECAderg(1,1,1),b1(1,k+1),auxvec(1))
+ s2=0.5d0*scalar2(b1(1,k),auxvec(1))
+ call matmat2(auxmat(1,1),AECAderg(1,1,1),pizda(1,1))
+ vv(1)=pizda(1,1)+pizda(2,2)
+ vv(2)=pizda(2,1)-pizda(1,2)
+ s4=-0.25d0*scalar2(vv(1),Ctobr(1,k))
+ g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*(s2+s4)
+C Cartesian derivatives.
+ do iii=1,2
+ do kkk=1,5
+ do lll=1,3
+#ifdef MOMENT
+ if (iii.eq.1) then
+ s1=dipderx(lll,kkk,4,jj,i)*dip(4,kk,k)
+ else
+ s1=dip(4,jj,i)*dipderx(lll,kkk,4,kk,k)
+ endif
+#endif
+ call matvec2(AECAderx(1,1,lll,kkk,iii,1),b1(1,k+1),
+ & auxvec(1))
+ s2=0.5d0*scalar2(b1(1,k),auxvec(1))
+ call matvec2(AECAderx(1,1,lll,kkk,iii,2),b1(1,l+1),
+ & auxvec(1))
+ s3=0.5d0*scalar2(b1(1,j+1),auxvec(1))
+ call matmat2(auxmat(1,1),AECAderx(1,1,lll,kkk,iii,1),
+ & pizda(1,1))
+ vv(1)=pizda(1,1)+pizda(2,2)
+ vv(2)=pizda(2,1)-pizda(1,2)
+ s4=-0.25d0*scalar2(vv(1),Ctobr(1,k))
+#ifdef MOMENT
+ derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s1+s2+s4)
+#else
+ derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s2+s4)
+#endif
+ if (swap) then
+ derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-s3
+ else
+ derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
+ endif
+c derx(lll,kkk,iii)=derx(lll,kkk,iii)-s4
+ enddo
+ enddo
+ enddo
+ endif ! calc_grad
+ return
+ end
+c----------------------------------------------------------------------------
+ double precision function eello6_graph4(i,j,k,l,jj,kk,imat,swap)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.CHAIN'
+ include 'COMMON.DERIV'
+ include 'COMMON.INTERACT'
+ include 'COMMON.CONTACTS'
+ include 'COMMON.TORSION'
+ include 'COMMON.VAR'
+ include 'COMMON.GEO'
+ include 'COMMON.FFIELD'
+ double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2),
+ & auxvec1(2),auxmat1(2,2)
+ logical swap
+CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
+C C
+C Parallel Antiparallel C
+C C
+C o o C
+C /l\ / \ /j\ C
+C / \ / \ / \ C
+C /| o |o o| o |\ C
+C \ j|/k\| \ |/k\|l C
+C \ / \ \ / \ C
+C o \ o \ C
+C i i C
+C C
+CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
+C
+C 4/7/01 AL Component s1 was removed, because it pertains to the respective
+C energy moment and not to the cluster cumulant.
+cd write (2,*) 'eello_graph4: wturn6',wturn6
+ iti=itype2loc(itype(i))
+ itj=itype2loc(itype(j))
+ if (j.lt.nres-1) then
+ itj1=itype2loc(itype(j+1))
+ else
+ itj1=nloctyp
+ endif
+ itk=itype2loc(itype(k))
+ if (k.lt.nres-1) then
+ itk1=itype2loc(itype(k+1))
+ else
+ itk1=nloctyp
+ endif
+ itl=itype2loc(itype(l))
+ if (l.lt.nres-1) then
+ itl1=itype2loc(itype(l+1))
+ else
+ itl1=nloctyp
+ endif
+cd write (2,*) 'eello6_graph4:','i',i,' j',j,' k',k,' l',l
+cd write (2,*) 'iti',iti,' itj',itj,' itj1',itj1,' itk',itk,
+cd & ' itl',itl,' itl1',itl1
+#ifdef MOMENT
+ if (imat.eq.1) then
+ s1=dip(3,jj,i)*dip(3,kk,k)
+ else
+ s1=dip(2,jj,j)*dip(2,kk,l)
+ endif
+#endif
+ call matvec2(AECA(1,1,imat),Ub2(1,k),auxvec(1))
+ s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
+ if (j.eq.l+1) then
+ call matvec2(ADtEA1(1,1,3-imat),b1(1,j+1),auxvec1(1))
+ s3=-0.5d0*scalar2(b1(1,j),auxvec1(1))
+ else
+ call matvec2(ADtEA1(1,1,3-imat),b1(1,l+1),auxvec1(1))
+ s3=-0.5d0*scalar2(b1(1,l),auxvec1(1))
+ endif
+ call transpose2(EUg(1,1,k),auxmat(1,1))
+ call matmat2(AECA(1,1,imat),auxmat(1,1),pizda(1,1))
+ vv(1)=pizda(1,1)-pizda(2,2)
+ vv(2)=pizda(2,1)+pizda(1,2)
+ s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
+cd write (2,*) 'eello6_graph4:','s1',s1,' s2',s2,' s3',s3,' s4',s4
+#ifdef MOMENT
+ eello6_graph4=-(s1+s2+s3+s4)
+#else
+ eello6_graph4=-(s2+s3+s4)
+#endif
+C Derivatives in gamma(i-1)
+ if (calc_grad) then
+ if (i.gt.1) then
+#ifdef MOMENT
+ if (imat.eq.1) then
+ s1=dipderg(2,jj,i)*dip(3,kk,k)
+ else
+ s1=dipderg(4,jj,j)*dip(2,kk,l)
+ endif
+#endif
+ s2=0.5d0*scalar2(Ub2der(1,i),auxvec(1))
+ if (j.eq.l+1) then
+ call matvec2(ADtEA1derg(1,1,1,3-imat),b1(1,j+1),auxvec1(1))
+ s3=-0.5d0*scalar2(b1(1,j),auxvec1(1))
+ else
+ call matvec2(ADtEA1derg(1,1,1,3-imat),b1(1,l+1),auxvec1(1))
+ s3=-0.5d0*scalar2(b1(1,l),auxvec1(1))
+ endif
+ s4=0.25d0*scalar2(vv(1),Dtobr2der(1,i))
+ if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
+cd write (2,*) 'turn6 derivatives'
+#ifdef MOMENT
+ gel_loc_turn6(i-1)=gel_loc_turn6(i-1)-ekont*(s1+s2+s3+s4)
+#else
+ gel_loc_turn6(i-1)=gel_loc_turn6(i-1)-ekont*(s2+s3+s4)
+#endif
+ else
+#ifdef MOMENT
+ g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s1+s2+s3+s4)
+#else
+ g_corr6_loc(i-1)=g_corr6_loc(i-1)-ekont*(s2+s3+s4)
+#endif
+ endif
+ endif
+C Derivatives in gamma(k-1)
+#ifdef MOMENT
+ if (imat.eq.1) then
+ s1=dip(3,jj,i)*dipderg(2,kk,k)
+ else
+ s1=dip(2,jj,j)*dipderg(4,kk,l)
+ endif
+#endif
+ call matvec2(AECA(1,1,imat),Ub2der(1,k),auxvec1(1))
+ s2=0.5d0*scalar2(Ub2(1,i),auxvec1(1))
+ if (j.eq.l+1) then
+ call matvec2(ADtEA1derg(1,1,2,3-imat),b1(1,j+1),auxvec1(1))
+ s3=-0.5d0*scalar2(b1(1,j),auxvec1(1))
+ else
+ call matvec2(ADtEA1derg(1,1,2,3-imat),b1(1,l+1),auxvec1(1))
+ s3=-0.5d0*scalar2(b1(1,l),auxvec1(1))
+ endif
+ call transpose2(EUgder(1,1,k),auxmat1(1,1))
+ call matmat2(AECA(1,1,imat),auxmat1(1,1),pizda(1,1))
+ vv(1)=pizda(1,1)-pizda(2,2)
+ vv(2)=pizda(2,1)+pizda(1,2)
+ s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
+ if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
+#ifdef MOMENT
+ gel_loc_turn6(k-1)=gel_loc_turn6(k-1)-ekont*(s1+s2+s3+s4)
+#else
+ gel_loc_turn6(k-1)=gel_loc_turn6(k-1)-ekont*(s2+s3+s4)
+#endif
+ else
+#ifdef MOMENT
+ g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s1+s2+s3+s4)
+#else
+ g_corr6_loc(k-1)=g_corr6_loc(k-1)-ekont*(s2+s3+s4)
+#endif
+ endif
+C Derivatives in gamma(j-1) or gamma(l-1)
+ if (l.eq.j+1 .and. l.gt.1) then
+ call matvec2(AECAderg(1,1,imat),Ub2(1,k),auxvec(1))
+ s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
+ call matmat2(AECAderg(1,1,imat),auxmat(1,1),pizda(1,1))
+ vv(1)=pizda(1,1)-pizda(2,2)
+ vv(2)=pizda(2,1)+pizda(1,2)
+ s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
+ g_corr6_loc(l-1)=g_corr6_loc(l-1)-ekont*(s2+s4)
+ else if (j.gt.1) then
+ call matvec2(AECAderg(1,1,imat),Ub2(1,k),auxvec(1))
+ s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
+ call matmat2(AECAderg(1,1,imat),auxmat(1,1),pizda(1,1))
+ vv(1)=pizda(1,1)-pizda(2,2)
+ vv(2)=pizda(2,1)+pizda(1,2)
+ s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
+ if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
+ gel_loc_turn6(j-1)=gel_loc_turn6(j-1)-ekont*(s2+s4)
+ else
+ g_corr6_loc(j-1)=g_corr6_loc(j-1)-ekont*(s2+s4)
+ endif
+ endif
+C Cartesian derivatives.
+ do iii=1,2
+ do kkk=1,5
+ do lll=1,3
+#ifdef MOMENT
+ if (iii.eq.1) then
+ if (imat.eq.1) then
+ s1=dipderx(lll,kkk,3,jj,i)*dip(3,kk,k)
+ else
+ s1=dipderx(lll,kkk,2,jj,j)*dip(2,kk,l)
+ endif
+ else
+ if (imat.eq.1) then
+ s1=dip(3,jj,i)*dipderx(lll,kkk,3,kk,k)
+ else
+ s1=dip(2,jj,j)*dipderx(lll,kkk,2,kk,l)
+ endif
+ endif
+#endif
+ call matvec2(AECAderx(1,1,lll,kkk,iii,imat),Ub2(1,k),
+ & auxvec(1))
+ s2=0.5d0*scalar2(Ub2(1,i),auxvec(1))
+ if (j.eq.l+1) then
+ call matvec2(ADtEA1derx(1,1,lll,kkk,iii,3-imat),
+ & b1(1,j+1),auxvec(1))
+ s3=-0.5d0*scalar2(b1(1,j),auxvec(1))
+ else
+ call matvec2(ADtEA1derx(1,1,lll,kkk,iii,3-imat),
+ & b1(1,l+1),auxvec(1))
+ s3=-0.5d0*scalar2(b1(1,l),auxvec(1))
+ endif
+ call matmat2(AECAderx(1,1,lll,kkk,iii,imat),auxmat(1,1),
+ & pizda(1,1))
+ vv(1)=pizda(1,1)-pizda(2,2)
+ vv(2)=pizda(2,1)+pizda(1,2)
+ s4=0.25d0*scalar2(vv(1),Dtobr2(1,i))
+ if (swap) then
+ if (wturn6.gt.0.0d0 .and. k.eq.l+4 .and. i.eq.j+2) then
+#ifdef MOMENT
+ derx_turn(lll,kkk,3-iii)=derx_turn(lll,kkk,3-iii)
+ & -(s1+s2+s4)
+#else
+ derx_turn(lll,kkk,3-iii)=derx_turn(lll,kkk,3-iii)
+ & -(s2+s4)
+#endif
+ derx_turn(lll,kkk,iii)=derx_turn(lll,kkk,iii)-s3
+ else
+#ifdef MOMENT
+ derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-(s1+s2+s4)
+#else
+ derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-(s2+s4)
+#endif
+ derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
+ endif
+ else
+#ifdef MOMENT
+ derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s1+s2+s4)
+#else
+ derx(lll,kkk,iii)=derx(lll,kkk,iii)-(s2+s4)
+#endif
+ if (l.eq.j+1) then
+ derx(lll,kkk,iii)=derx(lll,kkk,iii)-s3
+ else
+ derx(lll,kkk,3-iii)=derx(lll,kkk,3-iii)-s3
+ endif
+ endif
+ enddo
+ enddo
+ enddo
+ endif ! calc_grad
+ return
+ end
+c----------------------------------------------------------------------------
+ double precision function eello_turn6(i,jj,kk)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.CHAIN'
+ include 'COMMON.DERIV'
+ include 'COMMON.INTERACT'
+ include 'COMMON.CONTACTS'
+ include 'COMMON.TORSION'
+ include 'COMMON.VAR'
+ include 'COMMON.GEO'
+ double precision vtemp1(2),vtemp2(2),vtemp3(2),vtemp4(2),
+ & atemp(2,2),auxmat(2,2),achuj_temp(2,2),gtemp(2,2),gvec(2),
+ & ggg1(3),ggg2(3)
+ double precision vtemp1d(2),vtemp2d(2),vtemp3d(2),vtemp4d(2),
+ & atempd(2,2),auxmatd(2,2),achuj_tempd(2,2),gtempd(2,2),gvecd(2)
+C 4/7/01 AL Components s1, s8, and s13 were removed, because they pertain to
+C the respective energy moment and not to the cluster cumulant.
+ s1=0.0d0
+ s8=0.0d0
+ s13=0.0d0
+c
+ eello_turn6=0.0d0
+ j=i+4
+ k=i+1
+ l=i+3
+ iti=itype2loc(itype(i))
+ itk=itype2loc(itype(k))
+ itk1=itype2loc(itype(k+1))
+ itl=itype2loc(itype(l))
+ itj=itype2loc(itype(j))
+cd write (2,*) 'itk',itk,' itk1',itk1,' itl',itl,' itj',itj
+cd write (2,*) 'i',i,' k',k,' j',j,' l',l
+cd if (i.ne.1 .or. j.ne.3 .or. k.ne.2 .or. l.ne.4) then
+cd eello6=0.0d0
+cd return
+cd endif
+cd write (iout,*)
+cd & 'EELLO6: Contacts have occurred for peptide groups',i,j,
+cd & ' and',k,l
+cd call checkint_turn6(i,jj,kk,eel_turn6_num)
+ do iii=1,2
+ do kkk=1,5
+ do lll=1,3
+ derx_turn(lll,kkk,iii)=0.0d0
+ enddo
+ enddo
+ enddo
+cd eij=1.0d0
+cd ekl=1.0d0
+cd ekont=1.0d0
+ eello6_5=eello6_graph4(l,k,j,i,kk,jj,2,.true.)
+cd eello6_5=0.0d0
+cd write (2,*) 'eello6_5',eello6_5
+#ifdef MOMENT
+ call transpose2(AEA(1,1,1),auxmat(1,1))
+ call matmat2(EUg(1,1,i+1),auxmat(1,1),auxmat(1,1))
+ ss1=scalar2(Ub2(1,i+2),b1(1,l))
+ s1 = (auxmat(1,1)+auxmat(2,2))*ss1
+#endif
+ call matvec2(EUg(1,1,i+2),b1(1,l),vtemp1(1))
+ call matvec2(AEA(1,1,1),vtemp1(1),vtemp1(1))
+ s2 = scalar2(b1(1,k),vtemp1(1))
+#ifdef MOMENT
+ call transpose2(AEA(1,1,2),atemp(1,1))
+ call matmat2(atemp(1,1),EUg(1,1,i+4),atemp(1,1))
+ call matvec2(Ug2(1,1,i+2),dd(1,1,k+1),vtemp2(1))
+ s8 = -(atemp(1,1)+atemp(2,2))*scalar2(cc(1,1,l),vtemp2(1))
+#endif
+ call matmat2(EUg(1,1,i+3),AEA(1,1,2),auxmat(1,1))
+ call matvec2(auxmat(1,1),Ub2(1,i+4),vtemp3(1))
+ s12 = scalar2(Ub2(1,i+2),vtemp3(1))
+#ifdef MOMENT
+ call transpose2(a_chuj(1,1,kk,i+1),achuj_temp(1,1))
+ call matmat2(achuj_temp(1,1),EUg(1,1,i+2),gtemp(1,1))
+ call matmat2(gtemp(1,1),EUg(1,1,i+3),gtemp(1,1))
+ call matvec2(a_chuj(1,1,jj,i),Ub2(1,i+4),vtemp4(1))
+ ss13 = scalar2(b1(1,k),vtemp4(1))
+ s13 = (gtemp(1,1)+gtemp(2,2))*ss13
+#endif
+c write (2,*) 's1,s2,s8,s12,s13',s1,s2,s8,s12,s13
+c s1=0.0d0
+c s2=0.0d0
+c s8=0.0d0
+c s12=0.0d0
+c s13=0.0d0
+ eel_turn6 = eello6_5 - 0.5d0*(s1+s2+s12+s8+s13)
+C Derivatives in gamma(i+2)
+ if (calc_grad) then
+ s1d =0.0d0
+ s8d =0.0d0
+#ifdef MOMENT
+ call transpose2(AEA(1,1,1),auxmatd(1,1))
+ call matmat2(EUgder(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
+ s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1
+ call transpose2(AEAderg(1,1,2),atempd(1,1))
+ call matmat2(atempd(1,1),EUg(1,1,i+4),atempd(1,1))
+ s8d = -(atempd(1,1)+atempd(2,2))*scalar2(cc(1,1,l),vtemp2(1))
+#endif
+ call matmat2(EUg(1,1,i+3),AEAderg(1,1,2),auxmatd(1,1))
+ call matvec2(auxmatd(1,1),Ub2(1,i+4),vtemp3d(1))
+ s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
+c s1d=0.0d0
+c s2d=0.0d0
+c s8d=0.0d0
+c s12d=0.0d0
+c s13d=0.0d0
+ gel_loc_turn6(i)=gel_loc_turn6(i)-0.5d0*ekont*(s1d+s8d+s12d)
+C Derivatives in gamma(i+3)
+#ifdef MOMENT
+ call transpose2(AEA(1,1,1),auxmatd(1,1))
+ call matmat2(EUg(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
+ ss1d=scalar2(Ub2der(1,i+2),b1(1,l))
+ s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1d
+#endif
+ call matvec2(EUgder(1,1,i+2),b1(1,l),vtemp1d(1))
+ call matvec2(AEA(1,1,1),vtemp1d(1),vtemp1d(1))
+ s2d = scalar2(b1(1,k),vtemp1d(1))
+#ifdef MOMENT
+ call matvec2(Ug2der(1,1,i+2),dd(1,1,k+1),vtemp2d(1))
+ s8d = -(atemp(1,1)+atemp(2,2))*scalar2(cc(1,1,l),vtemp2d(1))
+#endif
+ s12d = scalar2(Ub2der(1,i+2),vtemp3(1))
+#ifdef MOMENT
+ call matmat2(achuj_temp(1,1),EUgder(1,1,i+2),gtempd(1,1))
+ call matmat2(gtempd(1,1),EUg(1,1,i+3),gtempd(1,1))
+ s13d = (gtempd(1,1)+gtempd(2,2))*ss13
+#endif
+c s1d=0.0d0
+c s2d=0.0d0
+c s8d=0.0d0
+c s12d=0.0d0
+c s13d=0.0d0
+#ifdef MOMENT
+ gel_loc_turn6(i+1)=gel_loc_turn6(i+1)
+ & -0.5d0*ekont*(s1d+s2d+s8d+s12d+s13d)
+#else
+ gel_loc_turn6(i+1)=gel_loc_turn6(i+1)
+ & -0.5d0*ekont*(s2d+s12d)
+#endif
+C Derivatives in gamma(i+4)
+ call matmat2(EUgder(1,1,i+3),AEA(1,1,2),auxmatd(1,1))
+ call matvec2(auxmatd(1,1),Ub2(1,i+4),vtemp3d(1))
+ s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
+#ifdef MOMENT
+ call matmat2(achuj_temp(1,1),EUg(1,1,i+2),gtempd(1,1))
+ call matmat2(gtempd(1,1),EUgder(1,1,i+3),gtempd(1,1))
+ s13d = (gtempd(1,1)+gtempd(2,2))*ss13
+#endif
+c s1d=0.0d0
+c s2d=0.0d0
+c s8d=0.0d0
+C s12d=0.0d0
+c s13d=0.0d0
+#ifdef MOMENT
+ gel_loc_turn6(i+2)=gel_loc_turn6(i+2)-0.5d0*ekont*(s12d+s13d)
+#else
+ gel_loc_turn6(i+2)=gel_loc_turn6(i+2)-0.5d0*ekont*(s12d)
+#endif
+C Derivatives in gamma(i+5)
+#ifdef MOMENT
+ call transpose2(AEAderg(1,1,1),auxmatd(1,1))
+ call matmat2(EUg(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
+ s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1
+#endif
+ call matvec2(EUg(1,1,i+2),b1(1,l),vtemp1d(1))
+ call matvec2(AEAderg(1,1,1),vtemp1d(1),vtemp1d(1))
+ s2d = scalar2(b1(1,k),vtemp1d(1))
+#ifdef MOMENT
+ call transpose2(AEA(1,1,2),atempd(1,1))
+ call matmat2(atempd(1,1),EUgder(1,1,i+4),atempd(1,1))
+ s8d = -(atempd(1,1)+atempd(2,2))*scalar2(cc(1,1,l),vtemp2(1))
+#endif
+ call matvec2(auxmat(1,1),Ub2der(1,i+4),vtemp3d(1))
+ s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
+#ifdef MOMENT
+ call matvec2(a_chuj(1,1,jj,i),Ub2der(1,i+4),vtemp4d(1))
+ ss13d = scalar2(b1(1,k),vtemp4d(1))
+ s13d = (gtemp(1,1)+gtemp(2,2))*ss13d
+#endif
+c s1d=0.0d0
+c s2d=0.0d0
+c s8d=0.0d0
+c s12d=0.0d0
+c s13d=0.0d0
+#ifdef MOMENT
+ gel_loc_turn6(i+3)=gel_loc_turn6(i+3)
+ & -0.5d0*ekont*(s1d+s2d+s8d+s12d+s13d)
+#else
+ gel_loc_turn6(i+3)=gel_loc_turn6(i+3)
+ & -0.5d0*ekont*(s2d+s12d)
+#endif
+C Cartesian derivatives
+ do iii=1,2
+ do kkk=1,5
+ do lll=1,3
+#ifdef MOMENT
+ call transpose2(AEAderx(1,1,lll,kkk,iii,1),auxmatd(1,1))
+ call matmat2(EUg(1,1,i+1),auxmatd(1,1),auxmatd(1,1))
+ s1d = (auxmatd(1,1)+auxmatd(2,2))*ss1
+#endif
+ call matvec2(EUg(1,1,i+2),b1(1,l),vtemp1(1))
+ call matvec2(AEAderx(1,1,lll,kkk,iii,1),vtemp1(1),
+ & vtemp1d(1))
+ s2d = scalar2(b1(1,k),vtemp1d(1))
+#ifdef MOMENT
+ call transpose2(AEAderx(1,1,lll,kkk,iii,2),atempd(1,1))
+ call matmat2(atempd(1,1),EUg(1,1,i+4),atempd(1,1))
+ s8d = -(atempd(1,1)+atempd(2,2))*
+ & scalar2(cc(1,1,l),vtemp2(1))
+#endif
+ call matmat2(EUg(1,1,i+3),AEAderx(1,1,lll,kkk,iii,2),
+ & auxmatd(1,1))
+ call matvec2(auxmatd(1,1),Ub2(1,i+4),vtemp3d(1))
+ s12d = scalar2(Ub2(1,i+2),vtemp3d(1))
+c s1d=0.0d0
+c s2d=0.0d0
+c s8d=0.0d0
+c s12d=0.0d0
+c s13d=0.0d0
+#ifdef MOMENT
+ derx_turn(lll,kkk,iii) = derx_turn(lll,kkk,iii)
+ & - 0.5d0*(s1d+s2d)
+#else
+ derx_turn(lll,kkk,iii) = derx_turn(lll,kkk,iii)
+ & - 0.5d0*s2d
+#endif
+#ifdef MOMENT
+ derx_turn(lll,kkk,3-iii) = derx_turn(lll,kkk,3-iii)
+ & - 0.5d0*(s8d+s12d)
+#else
+ derx_turn(lll,kkk,3-iii) = derx_turn(lll,kkk,3-iii)
+ & - 0.5d0*s12d
+#endif
+ enddo
+ enddo
+ enddo
+#ifdef MOMENT
+ do kkk=1,5
+ do lll=1,3
+ call transpose2(a_chuj_der(1,1,lll,kkk,kk,i+1),
+ & achuj_tempd(1,1))
+ call matmat2(achuj_tempd(1,1),EUg(1,1,i+2),gtempd(1,1))
+ call matmat2(gtempd(1,1),EUg(1,1,i+3),gtempd(1,1))
+ s13d=(gtempd(1,1)+gtempd(2,2))*ss13
+ derx_turn(lll,kkk,2) = derx_turn(lll,kkk,2)-0.5d0*s13d
+ call matvec2(a_chuj_der(1,1,lll,kkk,jj,i),Ub2(1,i+4),
+ & vtemp4d(1))
+ ss13d = scalar2(b1(1,k),vtemp4d(1))
+ s13d = (gtemp(1,1)+gtemp(2,2))*ss13d
+ derx_turn(lll,kkk,1) = derx_turn(lll,kkk,1)-0.5d0*s13d
+ enddo
+ enddo
+#endif
+cd write(iout,*) 'eel6_turn6',eel_turn6,' eel_turn6_num',
+cd & 16*eel_turn6_num
+cd goto 1112
+ if (j.lt.nres-1) then
+ j1=j+1
+ j2=j-1
+ else
+ j1=j-1
+ j2=j-2
+ endif
+ if (l.lt.nres-1) then
+ l1=l+1
+ l2=l-1
+ else
+ l1=l-1
+ l2=l-2
+ endif
+ do ll=1,3
+cgrad ggg1(ll)=eel_turn6*g_contij(ll,1)
+cgrad ggg2(ll)=eel_turn6*g_contij(ll,2)
+cgrad ghalf=0.5d0*ggg1(ll)
+cd ghalf=0.0d0
+ gturn6ij=eel_turn6*g_contij(ll,1)+ekont*derx_turn(ll,1,1)
+ gturn6kl=eel_turn6*g_contij(ll,2)+ekont*derx_turn(ll,1,2)
+ gcorr6_turn(ll,i)=gcorr6_turn(ll,i)!+ghalf
+ & +ekont*derx_turn(ll,2,1)
+ gcorr6_turn(ll,i+1)=gcorr6_turn(ll,i+1)+ekont*derx_turn(ll,3,1)
+ gcorr6_turn(ll,j)=gcorr6_turn(ll,j)!+ghalf
+ & +ekont*derx_turn(ll,4,1)
+ gcorr6_turn(ll,j1)=gcorr6_turn(ll,j1)+ekont*derx_turn(ll,5,1)
+ gcorr6_turn_long(ll,j)=gcorr6_turn_long(ll,j)+gturn6ij
+ gcorr6_turn_long(ll,i)=gcorr6_turn_long(ll,i)-gturn6ij
+cgrad ghalf=0.5d0*ggg2(ll)
+cd ghalf=0.0d0
+ gcorr6_turn(ll,k)=gcorr6_turn(ll,k)!+ghalf
+ & +ekont*derx_turn(ll,2,2)
+ gcorr6_turn(ll,k+1)=gcorr6_turn(ll,k+1)+ekont*derx_turn(ll,3,2)
+ gcorr6_turn(ll,l)=gcorr6_turn(ll,l)!+ghalf
+ & +ekont*derx_turn(ll,4,2)
+ gcorr6_turn(ll,l1)=gcorr6_turn(ll,l1)+ekont*derx_turn(ll,5,2)
+ gcorr6_turn_long(ll,l)=gcorr6_turn_long(ll,l)+gturn6kl
+ gcorr6_turn_long(ll,k)=gcorr6_turn_long(ll,k)-gturn6kl
+ enddo
+cd goto 1112
+cgrad do m=i+1,j-1
+cgrad do ll=1,3
+cgrad gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ggg1(ll)
+cgrad enddo
+cgrad enddo
+cgrad do m=k+1,l-1
+cgrad do ll=1,3
+cgrad gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ggg2(ll)
+cgrad enddo
+cgrad enddo
+cgrad1112 continue
+cgrad do m=i+2,j2
+cgrad do ll=1,3
+cgrad gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ekont*derx_turn(ll,1,1)
+cgrad enddo
+cgrad enddo
+cgrad do m=k+2,l2
+cgrad do ll=1,3
+cgrad gcorr6_turn(ll,m)=gcorr6_turn(ll,m)+ekont*derx_turn(ll,1,2)
+cgrad enddo
+cgrad enddo
+cd do iii=1,nres-3
+cd write (2,*) iii,g_corr6_loc(iii)
+cd enddo
+ endif ! calc_grad
+ eello_turn6=ekont*eel_turn6
+cd write (2,*) 'ekont',ekont
+cd write (2,*) 'eel_turn6',ekont*eel_turn6
+ return
+ end
+
+crc-------------------------------------------------
+CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
+ subroutine Eliptransfer(eliptran)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.GEO'
+ include 'COMMON.VAR'
+ include 'COMMON.LOCAL'
+ include 'COMMON.CHAIN'
+ include 'COMMON.DERIV'
+ include 'COMMON.INTERACT'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.CALC'
+ include 'COMMON.CONTROL'
+ include 'COMMON.SPLITELE'
+ include 'COMMON.SBRIDGE'
+C this is done by Adasko
+C print *,"wchodze"
+C structure of box:
+C water
+C--bordliptop-- buffore starts
+C--bufliptop--- here true lipid starts
+C lipid
+C--buflipbot--- lipid ends buffore starts
+C--bordlipbot--buffore ends
+ eliptran=0.0
+ do i=1,nres
+C do i=1,1
+ if (itype(i).eq.ntyp1) cycle
+
+ positi=(mod(((c(3,i)+c(3,i+1))/2.0d0),boxzsize))
+ if (positi.le.0) positi=positi+boxzsize
+C print *,i
+C first for peptide groups
+c for each residue check if it is in lipid or lipid water border area
+ if ((positi.gt.bordlipbot)
+ &.and.(positi.lt.bordliptop)) then
+C the energy transfer exist
+ if (positi.lt.buflipbot) then
+C what fraction I am in
+ fracinbuf=1.0d0-
+ & ((positi-bordlipbot)/lipbufthick)
+C lipbufthick is thickenes of lipid buffore
+ sslip=sscalelip(fracinbuf)
+ ssgradlip=-sscagradlip(fracinbuf)/lipbufthick
+ eliptran=eliptran+sslip*pepliptran
+ gliptranc(3,i)=gliptranc(3,i)+ssgradlip*pepliptran/2.0d0
+ gliptranc(3,i-1)=gliptranc(3,i-1)+ssgradlip*pepliptran/2.0d0
+C gliptranc(3,i-2)=gliptranc(3,i)+ssgradlip*pepliptran
+ elseif (positi.gt.bufliptop) then
+ fracinbuf=1.0d0-((bordliptop-positi)/lipbufthick)
+ sslip=sscalelip(fracinbuf)
+ ssgradlip=sscagradlip(fracinbuf)/lipbufthick
+ eliptran=eliptran+sslip*pepliptran
+ gliptranc(3,i)=gliptranc(3,i)+ssgradlip*pepliptran/2.0d0
+ gliptranc(3,i-1)=gliptranc(3,i-1)+ssgradlip*pepliptran/2.0d0
+C gliptranc(3,i-2)=gliptranc(3,i)+ssgradlip*pepliptran
+C print *, "doing sscalefor top part"
+C print *,i,sslip,fracinbuf,ssgradlip
+ else
+ eliptran=eliptran+pepliptran
+C print *,"I am in true lipid"
+ endif
+C else
+C eliptran=elpitran+0.0 ! I am in water
+ endif
+ enddo
+C print *, "nic nie bylo w lipidzie?"
+C now multiply all by the peptide group transfer factor
+C eliptran=eliptran*pepliptran
+C now the same for side chains
+CV do i=1,1
+ do i=1,nres
+ if (itype(i).eq.ntyp1) cycle
+ positi=(mod(c(3,i+nres),boxzsize))
+ if (positi.le.0) positi=positi+boxzsize
+C print *,mod(c(3,i+nres),boxzsize),bordlipbot,bordliptop
+c for each residue check if it is in lipid or lipid water border area
+C respos=mod(c(3,i+nres),boxzsize)
+C print *,positi,bordlipbot,buflipbot
+ if ((positi.gt.bordlipbot)
+ & .and.(positi.lt.bordliptop)) then
+C the energy transfer exist
+ if (positi.lt.buflipbot) then
+ fracinbuf=1.0d0-
+ & ((positi-bordlipbot)/lipbufthick)
+C lipbufthick is thickenes of lipid buffore
+ sslip=sscalelip(fracinbuf)
+ ssgradlip=-sscagradlip(fracinbuf)/lipbufthick
+ eliptran=eliptran+sslip*liptranene(itype(i))
+ gliptranx(3,i)=gliptranx(3,i)
+ &+ssgradlip*liptranene(itype(i))
+ gliptranc(3,i-1)= gliptranc(3,i-1)
+ &+ssgradlip*liptranene(itype(i))
+C print *,"doing sccale for lower part"
+ elseif (positi.gt.bufliptop) then
+ fracinbuf=1.0d0-
+ &((bordliptop-positi)/lipbufthick)
+ sslip=sscalelip(fracinbuf)
+ ssgradlip=sscagradlip(fracinbuf)/lipbufthick
+ eliptran=eliptran+sslip*liptranene(itype(i))
+ gliptranx(3,i)=gliptranx(3,i)
+ &+ssgradlip*liptranene(itype(i))
+ gliptranc(3,i-1)= gliptranc(3,i-1)
+ &+ssgradlip*liptranene(itype(i))
+C print *, "doing sscalefor top part",sslip,fracinbuf
+ else
+ eliptran=eliptran+liptranene(itype(i))
+C print *,"I am in true lipid"
+ endif
+ endif ! if in lipid or buffor
+C else
+C eliptran=elpitran+0.0 ! I am in water
+ enddo
+ return
+ end
+
+
+CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
+
+ SUBROUTINE MATVEC2(A1,V1,V2)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ DIMENSION A1(2,2),V1(2),V2(2)
+c DO 1 I=1,2
+c VI=0.0
+c DO 3 K=1,2
+c 3 VI=VI+A1(I,K)*V1(K)
+c Vaux(I)=VI
+c 1 CONTINUE
+
+ vaux1=a1(1,1)*v1(1)+a1(1,2)*v1(2)
+ vaux2=a1(2,1)*v1(1)+a1(2,2)*v1(2)
+
+ v2(1)=vaux1
+ v2(2)=vaux2
+ END
+C---------------------------------------
+ SUBROUTINE MATMAT2(A1,A2,A3)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ DIMENSION A1(2,2),A2(2,2),A3(2,2)
+c DIMENSION AI3(2,2)
+c DO J=1,2
+c A3IJ=0.0
+c DO K=1,2
+c A3IJ=A3IJ+A1(I,K)*A2(K,J)
+c enddo
+c A3(I,J)=A3IJ
+c enddo
+c enddo
+
+ ai3_11=a1(1,1)*a2(1,1)+a1(1,2)*a2(2,1)
+ ai3_12=a1(1,1)*a2(1,2)+a1(1,2)*a2(2,2)
+ ai3_21=a1(2,1)*a2(1,1)+a1(2,2)*a2(2,1)
+ ai3_22=a1(2,1)*a2(1,2)+a1(2,2)*a2(2,2)
+
+ A3(1,1)=AI3_11
+ A3(2,1)=AI3_21
+ A3(1,2)=AI3_12
+ A3(2,2)=AI3_22
+ END
+
+c-------------------------------------------------------------------------
+ double precision function scalar2(u,v)
+ implicit none
+ double precision u(2),v(2)
+ double precision sc
+ integer i
+ scalar2=u(1)*v(1)+u(2)*v(2)
+ return
+ end
+
+C-----------------------------------------------------------------------------
+
+ subroutine transpose2(a,at)
+ implicit none
+ double precision a(2,2),at(2,2)
+ at(1,1)=a(1,1)
+ at(1,2)=a(2,1)
+ at(2,1)=a(1,2)
+ at(2,2)=a(2,2)
+ return
+ end
+c--------------------------------------------------------------------------
+ subroutine transpose(n,a,at)
+ implicit none
+ integer n,i,j
+ double precision a(n,n),at(n,n)
+ do i=1,n
+ do j=1,n
+ at(j,i)=a(i,j)
+ enddo
+ enddo
+ return
+ end
+C---------------------------------------------------------------------------
+ subroutine prodmat3(a1,a2,kk,transp,prod)
+ implicit none
+ integer i,j
+ double precision a1(2,2),a2(2,2),a2t(2,2),kk(2,2),prod(2,2)
+ logical transp
+crc double precision auxmat(2,2),prod_(2,2)
+
+ if (transp) then
+crc call transpose2(kk(1,1),auxmat(1,1))
+crc call matmat2(a1(1,1),auxmat(1,1),auxmat(1,1))
+crc call matmat2(auxmat(1,1),a2(1,1),prod_(1,1))
+
+ prod(1,1)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(1,2))*a2(1,1)
+ & +(a1(1,1)*kk(2,1)+a1(1,2)*kk(2,2))*a2(2,1)
+ prod(1,2)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(1,2))*a2(1,2)
+ & +(a1(1,1)*kk(2,1)+a1(1,2)*kk(2,2))*a2(2,2)
+ prod(2,1)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(1,2))*a2(1,1)
+ & +(a1(2,1)*kk(2,1)+a1(2,2)*kk(2,2))*a2(2,1)
+ prod(2,2)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(1,2))*a2(1,2)
+ & +(a1(2,1)*kk(2,1)+a1(2,2)*kk(2,2))*a2(2,2)
+
+ else
+crc call matmat2(a1(1,1),kk(1,1),auxmat(1,1))
+crc call matmat2(auxmat(1,1),a2(1,1),prod_(1,1))
+
+ prod(1,1)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(2,1))*a2(1,1)
+ & +(a1(1,1)*kk(1,2)+a1(1,2)*kk(2,2))*a2(2,1)
+ prod(1,2)=(a1(1,1)*kk(1,1)+a1(1,2)*kk(2,1))*a2(1,2)
+ & +(a1(1,1)*kk(1,2)+a1(1,2)*kk(2,2))*a2(2,2)
+ prod(2,1)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(2,1))*a2(1,1)
+ & +(a1(2,1)*kk(1,2)+a1(2,2)*kk(2,2))*a2(2,1)
+ prod(2,2)=(a1(2,1)*kk(1,1)+a1(2,2)*kk(2,1))*a2(1,2)
+ & +(a1(2,1)*kk(1,2)+a1(2,2)*kk(2,2))*a2(2,2)
+
+ endif
+c call transpose2(a2(1,1),a2t(1,1))
+
+crc print *,transp
+crc print *,((prod_(i,j),i=1,2),j=1,2)
+crc print *,((prod(i,j),i=1,2),j=1,2)
+
+ return
+ end
+C-----------------------------------------------------------------------------
+ double precision function scalar(u,v)
+ implicit none
+ double precision u(3),v(3)
+ double precision sc
+ integer i
+ sc=0.0d0
+ do i=1,3
+ sc=sc+u(i)*v(i)
+ enddo
+ scalar=sc
+ return
+ end
+C-----------------------------------------------------------------------
+ double precision function sscale(r)
+ double precision r,gamm
+ include "COMMON.SPLITELE"
+ if(r.lt.r_cut-rlamb) then
+ sscale=1.0d0
+ else if(r.le.r_cut.and.r.ge.r_cut-rlamb) then
+ gamm=(r-(r_cut-rlamb))/rlamb
+ sscale=1.0d0+gamm*gamm*(2*gamm-3.0d0)
+ else
+ sscale=0d0
+ endif
+ return
+ end
+C-----------------------------------------------------------------------
+C-----------------------------------------------------------------------
+ double precision function sscagrad(r)
+ double precision r,gamm
+ include "COMMON.SPLITELE"
+ if(r.lt.r_cut-rlamb) then
+ sscagrad=0.0d0
+ else if(r.le.r_cut.and.r.ge.r_cut-rlamb) then
+ gamm=(r-(r_cut-rlamb))/rlamb
+ sscagrad=gamm*(6*gamm-6.0d0)/rlamb
+ else
+ sscagrad=0.0d0
+ endif
+ return
+ end
+C-----------------------------------------------------------------------
+C-----------------------------------------------------------------------
+ double precision function sscalelip(r)
+ double precision r,gamm
+ include "COMMON.SPLITELE"
+C if(r.lt.r_cut-rlamb) then
+C sscale=1.0d0
+C else if(r.le.r_cut.and.r.ge.r_cut-rlamb) then
+C gamm=(r-(r_cut-rlamb))/rlamb
+ sscalelip=1.0d0+r*r*(2*r-3.0d0)
+C else
+C sscale=0d0
+C endif
+ return
+ end
+C-----------------------------------------------------------------------
+ double precision function sscagradlip(r)
+ double precision r,gamm
+ include "COMMON.SPLITELE"
+C if(r.lt.r_cut-rlamb) then
+C sscagrad=0.0d0
+C else if(r.le.r_cut.and.r.ge.r_cut-rlamb) then
+C gamm=(r-(r_cut-rlamb))/rlamb
+ sscagradlip=r*(6*r-6.0d0)
+C else
+C sscagrad=0.0d0
+C endif
+ return
+ end
+
+C-----------------------------------------------------------------------
+ subroutine set_shield_fac
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.CHAIN'
+ include 'COMMON.DERIV'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.SHIELD'
+ include 'COMMON.INTERACT'
+C this is the squar root 77 devided by 81 the epislion in lipid (in protein)
+ double precision div77_81/0.974996043d0/,
+ &div4_81/0.2222222222d0/,sh_frac_dist_grad(3)
+
+C the vector between center of side_chain and peptide group
+ double precision pep_side(3),long,side_calf(3),
+ &pept_group(3),costhet_grad(3),cosphi_grad_long(3),
+ &cosphi_grad_loc(3),pep_side_norm(3),side_calf_norm(3)
+C the line belowe needs to be changed for FGPROC>1
+ do i=1,nres-1
+ if ((itype(i).eq.ntyp1).and.itype(i+1).eq.ntyp1) cycle
+ ishield_list(i)=0
+Cif there two consequtive dummy atoms there is no peptide group between them
+C the line below has to be changed for FGPROC>1
+ VolumeTotal=0.0
+ do k=1,nres
+ if ((itype(k).eq.ntyp1).or.(itype(k).eq.10)) cycle
+ dist_pep_side=0.0
+ dist_side_calf=0.0
+ do j=1,3
+C first lets set vector conecting the ithe side-chain with kth side-chain
+ pep_side(j)=c(j,k+nres)-(c(j,i)+c(j,i+1))/2.0d0
+C pep_side(j)=2.0d0
+C and vector conecting the side-chain with its proper calfa
+ side_calf(j)=c(j,k+nres)-c(j,k)
+C side_calf(j)=2.0d0
+ pept_group(j)=c(j,i)-c(j,i+1)
+C lets have their lenght
+ dist_pep_side=pep_side(j)**2+dist_pep_side
+ dist_side_calf=dist_side_calf+side_calf(j)**2
+ dist_pept_group=dist_pept_group+pept_group(j)**2
+ enddo
+ dist_pep_side=dsqrt(dist_pep_side)
+ dist_pept_group=dsqrt(dist_pept_group)
+ dist_side_calf=dsqrt(dist_side_calf)
+ do j=1,3
+ pep_side_norm(j)=pep_side(j)/dist_pep_side
+ side_calf_norm(j)=dist_side_calf
+ enddo
+C now sscale fraction
+ sh_frac_dist=-(dist_pep_side-rpp(1,1)-buff_shield)/buff_shield
+C print *,buff_shield,"buff"
+C now sscale
+ if (sh_frac_dist.le.0.0) cycle
+C If we reach here it means that this side chain reaches the shielding sphere
+C Lets add him to the list for gradient
+ ishield_list(i)=ishield_list(i)+1
+C ishield_list is a list of non 0 side-chain that contribute to factor gradient
+C this list is essential otherwise problem would be O3
+ shield_list(ishield_list(i),i)=k
+C Lets have the sscale value
+ if (sh_frac_dist.gt.1.0) then
+ scale_fac_dist=1.0d0
+ do j=1,3
+ sh_frac_dist_grad(j)=0.0d0
+ enddo
+ else
+ scale_fac_dist=-sh_frac_dist*sh_frac_dist
+ & *(2.0*sh_frac_dist-3.0d0)
+ fac_help_scale=6.0*(sh_frac_dist-sh_frac_dist**2)
+ & /dist_pep_side/buff_shield*0.5
+C remember for the final gradient multiply sh_frac_dist_grad(j)
+C for side_chain by factor -2 !
+ do j=1,3
+ sh_frac_dist_grad(j)=fac_help_scale*pep_side(j)
+C print *,"jestem",scale_fac_dist,fac_help_scale,
+C & sh_frac_dist_grad(j)
+ enddo
+ endif
+C if ((i.eq.3).and.(k.eq.2)) then
+C print *,i,sh_frac_dist,dist_pep,fac_help_scale,scale_fac_dist
+C & ,"TU"
+C endif
+
+C this is what is now we have the distance scaling now volume...
+ short=short_r_sidechain(itype(k))
+ long=long_r_sidechain(itype(k))
+ costhet=1.0d0/dsqrt(1.0+short**2/dist_pep_side**2)
+C now costhet_grad
+C costhet=0.0d0
+ costhet_fac=costhet**3*short**2*(-0.5)/dist_pep_side**4
+C costhet_fac=0.0d0
+ do j=1,3
+ costhet_grad(j)=costhet_fac*pep_side(j)
+ enddo
+C remember for the final gradient multiply costhet_grad(j)
+C for side_chain by factor -2 !
+C fac alfa is angle between CB_k,CA_k, CA_i,CA_i+1
+C pep_side0pept_group is vector multiplication
+ pep_side0pept_group=0.0
+ do j=1,3
+ pep_side0pept_group=pep_side0pept_group+pep_side(j)*side_calf(j)
+ enddo
+ cosalfa=(pep_side0pept_group/
+ & (dist_pep_side*dist_side_calf))
+ fac_alfa_sin=1.0-cosalfa**2
+ fac_alfa_sin=dsqrt(fac_alfa_sin)
+ rkprim=fac_alfa_sin*(long-short)+short
+C now costhet_grad
+ cosphi=1.0d0/dsqrt(1.0+rkprim**2/dist_pep_side**2)
+ cosphi_fac=cosphi**3*rkprim**2*(-0.5)/dist_pep_side**4
+
+ do j=1,3
+ cosphi_grad_long(j)=cosphi_fac*pep_side(j)
+ &+cosphi**3*0.5/dist_pep_side**2*(-rkprim)
+ &*(long-short)/fac_alfa_sin*cosalfa/
+ &((dist_pep_side*dist_side_calf))*
+ &((side_calf(j))-cosalfa*
+ &((pep_side(j)/dist_pep_side)*dist_side_calf))
+
+ cosphi_grad_loc(j)=cosphi**3*0.5/dist_pep_side**2*(-rkprim)
+ &*(long-short)/fac_alfa_sin*cosalfa
+ &/((dist_pep_side*dist_side_calf))*
+ &(pep_side(j)-
+ &cosalfa*side_calf(j)/dist_side_calf*dist_pep_side)
+ enddo
+
+ VofOverlap=VSolvSphere/2.0d0*(1.0-costhet)*(1.0-cosphi)
+ & /VSolvSphere_div
+ & *wshield
+C now the gradient...
+C grad_shield is gradient of Calfa for peptide groups
+C write(iout,*) "shield_compon",i,k,VSolvSphere,scale_fac_dist,
+C & costhet,cosphi
+C write(iout,*) "cosphi_compon",i,k,pep_side0pept_group,
+C & dist_pep_side,dist_side_calf,c(1,k+nres),c(1,k),itype(k)
+ do j=1,3
+ grad_shield(j,i)=grad_shield(j,i)
+C gradient po skalowaniu
+ & +(sh_frac_dist_grad(j)
+C gradient po costhet
+ &-scale_fac_dist*costhet_grad(j)/(1.0-costhet)
+ &-scale_fac_dist*(cosphi_grad_long(j))
+ &/(1.0-cosphi) )*div77_81
+ &*VofOverlap
+C grad_shield_side is Cbeta sidechain gradient
+ grad_shield_side(j,ishield_list(i),i)=
+ & (sh_frac_dist_grad(j)*(-2.0d0)
+ & +scale_fac_dist*costhet_grad(j)*2.0d0/(1.0-costhet)
+ & +scale_fac_dist*(cosphi_grad_long(j))
+ & *2.0d0/(1.0-cosphi))
+ & *div77_81*VofOverlap
+
+ grad_shield_loc(j,ishield_list(i),i)=
+ & scale_fac_dist*cosphi_grad_loc(j)
+ & *2.0d0/(1.0-cosphi)
+ & *div77_81*VofOverlap
+ enddo
+ VolumeTotal=VolumeTotal+VofOverlap*scale_fac_dist
+ enddo
+ fac_shield(i)=VolumeTotal*div77_81+div4_81
+C write(2,*) "TOTAL VOLUME",i,VolumeTotal,fac_shield(i)
+ enddo
+ return
+ end
+C--------------------------------------------------------------------------
+C first for shielding is setting of function of side-chains
+ subroutine set_shield_fac2
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ include 'COMMON.CHAIN'
+ include 'COMMON.DERIV'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.SHIELD'
+ include 'COMMON.INTERACT'
+C this is the squar root 77 devided by 81 the epislion in lipid (in protein)
+ double precision div77_81/0.974996043d0/,
+ &div4_81/0.2222222222d0/,sh_frac_dist_grad(3)
+
+C the vector between center of side_chain and peptide group
+ double precision pep_side(3),long,side_calf(3),
+ &pept_group(3),costhet_grad(3),cosphi_grad_long(3),
+ &cosphi_grad_loc(3),pep_side_norm(3),side_calf_norm(3)
+C the line belowe needs to be changed for FGPROC>1
+ do i=1,nres-1
+ if ((itype(i).eq.ntyp1).and.itype(i+1).eq.ntyp1) cycle
+ ishield_list(i)=0
+Cif there two consequtive dummy atoms there is no peptide group between them
+C the line below has to be changed for FGPROC>1
+ VolumeTotal=0.0
+ do k=1,nres
+ if ((itype(k).eq.ntyp1).or.(itype(k).eq.10)) cycle
+ dist_pep_side=0.0
+ dist_side_calf=0.0
+ do j=1,3
+C first lets set vector conecting the ithe side-chain with kth side-chain
+ pep_side(j)=c(j,k+nres)-(c(j,i)+c(j,i+1))/2.0d0
+C pep_side(j)=2.0d0
+C and vector conecting the side-chain with its proper calfa
+ side_calf(j)=c(j,k+nres)-c(j,k)
+C side_calf(j)=2.0d0
+ pept_group(j)=c(j,i)-c(j,i+1)
+C lets have their lenght
+ dist_pep_side=pep_side(j)**2+dist_pep_side
+ dist_side_calf=dist_side_calf+side_calf(j)**2
+ dist_pept_group=dist_pept_group+pept_group(j)**2
+ enddo
+ dist_pep_side=dsqrt(dist_pep_side)
+ dist_pept_group=dsqrt(dist_pept_group)
+ dist_side_calf=dsqrt(dist_side_calf)
+ do j=1,3
+ pep_side_norm(j)=pep_side(j)/dist_pep_side
+ side_calf_norm(j)=dist_side_calf
+ enddo
+C now sscale fraction
+ sh_frac_dist=-(dist_pep_side-rpp(1,1)-buff_shield)/buff_shield
+C print *,buff_shield,"buff"
+C now sscale
+ if (sh_frac_dist.le.0.0) cycle
+C If we reach here it means that this side chain reaches the shielding sphere
+C Lets add him to the list for gradient
+ ishield_list(i)=ishield_list(i)+1
+C ishield_list is a list of non 0 side-chain that contribute to factor gradient
+C this list is essential otherwise problem would be O3
+ shield_list(ishield_list(i),i)=k
+C Lets have the sscale value
+ if (sh_frac_dist.gt.1.0) then
+ scale_fac_dist=1.0d0
+ do j=1,3
+ sh_frac_dist_grad(j)=0.0d0
+ enddo
+ else
+ scale_fac_dist=-sh_frac_dist*sh_frac_dist
+ & *(2.0d0*sh_frac_dist-3.0d0)
+ fac_help_scale=6.0d0*(sh_frac_dist-sh_frac_dist**2)
+ & /dist_pep_side/buff_shield*0.5d0
+C remember for the final gradient multiply sh_frac_dist_grad(j)
+C for side_chain by factor -2 !
+ do j=1,3
+ sh_frac_dist_grad(j)=fac_help_scale*pep_side(j)
+C sh_frac_dist_grad(j)=0.0d0
+C scale_fac_dist=1.0d0
+C print *,"jestem",scale_fac_dist,fac_help_scale,
+C & sh_frac_dist_grad(j)
+ enddo
+ endif
+C this is what is now we have the distance scaling now volume...
+ short=short_r_sidechain(itype(k))
+ long=long_r_sidechain(itype(k))
+ costhet=1.0d0/dsqrt(1.0d0+short**2/dist_pep_side**2)
+ sinthet=short/dist_pep_side*costhet
+C now costhet_grad
+C costhet=0.6d0
+C sinthet=0.8
+ costhet_fac=costhet**3*short**2*(-0.5d0)/dist_pep_side**4
+C sinthet_fac=costhet**2*0.5d0*(short**3/dist_pep_side**4*costhet
+C & -short/dist_pep_side**2/costhet)
+C costhet_fac=0.0d0
+ do j=1,3
+ costhet_grad(j)=costhet_fac*pep_side(j)
+ enddo
+C remember for the final gradient multiply costhet_grad(j)
+C for side_chain by factor -2 !
+C fac alfa is angle between CB_k,CA_k, CA_i,CA_i+1
+C pep_side0pept_group is vector multiplication
+ pep_side0pept_group=0.0d0
+ do j=1,3
+ pep_side0pept_group=pep_side0pept_group+pep_side(j)*side_calf(j)
+ enddo
+ cosalfa=(pep_side0pept_group/
+ & (dist_pep_side*dist_side_calf))
+ fac_alfa_sin=1.0d0-cosalfa**2
+ fac_alfa_sin=dsqrt(fac_alfa_sin)
+ rkprim=fac_alfa_sin*(long-short)+short
+C rkprim=short
+
+C now costhet_grad
+ cosphi=1.0d0/dsqrt(1.0d0+rkprim**2/dist_pep_side**2)
+C cosphi=0.6
+ cosphi_fac=cosphi**3*rkprim**2*(-0.5d0)/dist_pep_side**4
+ sinphi=rkprim/dist_pep_side/dsqrt(1.0d0+rkprim**2/
+ & dist_pep_side**2)
+C sinphi=0.8
+ do j=1,3
+ cosphi_grad_long(j)=cosphi_fac*pep_side(j)
+ &+cosphi**3*0.5d0/dist_pep_side**2*(-rkprim)
+ &*(long-short)/fac_alfa_sin*cosalfa/
+ &((dist_pep_side*dist_side_calf))*
+ &((side_calf(j))-cosalfa*
+ &((pep_side(j)/dist_pep_side)*dist_side_calf))
+C cosphi_grad_long(j)=0.0d0
+ cosphi_grad_loc(j)=cosphi**3*0.5d0/dist_pep_side**2*(-rkprim)
+ &*(long-short)/fac_alfa_sin*cosalfa
+ &/((dist_pep_side*dist_side_calf))*
+ &(pep_side(j)-
+ &cosalfa*side_calf(j)/dist_side_calf*dist_pep_side)
+C cosphi_grad_loc(j)=0.0d0
+ enddo
+C print *,sinphi,sinthet
+ VofOverlap=VSolvSphere/2.0d0*(1.0d0-dsqrt(1.0d0-sinphi*sinthet))
+ & /VSolvSphere_div
+C & *wshield
+C now the gradient...
+ do j=1,3
+ grad_shield(j,i)=grad_shield(j,i)
+C gradient po skalowaniu
+ & +(sh_frac_dist_grad(j)*VofOverlap
+C gradient po costhet
+ & +scale_fac_dist*VSolvSphere/VSolvSphere_div/4.0d0*
+ &(1.0d0/(-dsqrt(1.0d0-sinphi*sinthet))*(
+ & sinphi/sinthet*costhet*costhet_grad(j)
+ & +sinthet/sinphi*cosphi*cosphi_grad_long(j)))
+ & )*wshield
+C grad_shield_side is Cbeta sidechain gradient
+ grad_shield_side(j,ishield_list(i),i)=
+ & (sh_frac_dist_grad(j)*(-2.0d0)
+ & *VofOverlap
+ & -scale_fac_dist*VSolvSphere/VSolvSphere_div/2.0d0*
+ &(1.0d0/(-dsqrt(1.0d0-sinphi*sinthet))*(
+ & sinphi/sinthet*costhet*costhet_grad(j)
+ & +sinthet/sinphi*cosphi*cosphi_grad_long(j)))
+ & )*wshield
+
+ grad_shield_loc(j,ishield_list(i),i)=
+ & scale_fac_dist*VSolvSphere/VSolvSphere_div/2.0d0*
+ &(1.0d0/(dsqrt(1.0d0-sinphi*sinthet))*(
+ & sinthet/sinphi*cosphi*cosphi_grad_loc(j)
+ & ))
+ & *wshield
+ enddo
+ VolumeTotal=VolumeTotal+VofOverlap*scale_fac_dist
+ enddo
+ fac_shield(i)=VolumeTotal*wshield+(1.0d0-wshield)
+C write(2,*) "TOTAL VOLUME",i,VolumeTotal,fac_shield(i)
+C write(2,*) "TU",rpp(1,1),short,long,buff_shield
+ enddo
+ return
+ end
+C--------------------------------------------------------------------------
+ double precision function tschebyshev(m,n,x,y)
+ implicit none
+ include "DIMENSIONS"
+ integer i,m,n
+ double precision x(n),y,yy(0:maxvar),aux
+c Tschebyshev polynomial. Note that the first term is omitted
+c m=0: the constant term is included
+c m=1: the constant term is not included
+ yy(0)=1.0d0
+ yy(1)=y
+ do i=2,n
+ yy(i)=2*yy(1)*yy(i-1)-yy(i-2)
+ enddo
+ aux=0.0d0
+ do i=m,n
+ aux=aux+x(i)*yy(i)
+ enddo
+ tschebyshev=aux
+ return
+ end
+C--------------------------------------------------------------------------
+ double precision function gradtschebyshev(m,n,x,y)
+ implicit none
+ include "DIMENSIONS"
+ integer i,m,n
+ double precision x(n+1),y,yy(0:maxvar),aux
+c Tschebyshev polynomial. Note that the first term is omitted
+c m=0: the constant term is included
+c m=1: the constant term is not included
+ yy(0)=1.0d0
+ yy(1)=2.0d0*y
+ do i=2,n
+ yy(i)=2*y*yy(i-1)-yy(i-2)
+ enddo
+ aux=0.0d0
+ do i=m,n
+ aux=aux+x(i+1)*yy(i)*(i+1)
+C print *, x(i+1),yy(i),i
+ enddo
+ gradtschebyshev=aux
+ return
+ end
+c----------------------------------------------------------------------------
+ double precision function sscale2(r,r_cut,r0,rlamb)
+ implicit none
+ double precision r,gamm,r_cut,r0,rlamb,rr
+ rr = dabs(r-r0)
+c write (2,*) "r",r," r_cut",r_cut," r0",r0," rlamb",rlamb
+c write (2,*) "rr",rr
+ if(rr.lt.r_cut-rlamb) then
+ sscale2=1.0d0
+ else if(rr.le.r_cut.and.rr.ge.r_cut-rlamb) then
+ gamm=(rr-(r_cut-rlamb))/rlamb
+ sscale2=1.0d0+gamm*gamm*(2*gamm-3.0d0)
+ else
+ sscale2=0d0
+ endif
+ return
+ end
+C-----------------------------------------------------------------------
+ double precision function sscalgrad2(r,r_cut,r0,rlamb)
+ implicit none
+ double precision r,gamm,r_cut,r0,rlamb,rr
+ rr = dabs(r-r0)
+ if(rr.lt.r_cut-rlamb) then
+ sscalgrad2=0.0d0
+ else if(rr.le.r_cut.and.rr.ge.r_cut-rlamb) then
+ gamm=(rr-(r_cut-rlamb))/rlamb
+ if (r.ge.r0) then
+ sscalgrad2=gamm*(6*gamm-6.0d0)/rlamb
+ else
+ sscalgrad2=-gamm*(6*gamm-6.0d0)/rlamb
+ endif
+ else
+ sscalgrad2=0.0d0
+ endif
+ return
+ end
+c----------------------------------------------------------------------------
+ subroutine e_saxs(Esaxs_constr)
+ implicit none
+ include 'DIMENSIONS'
+#ifdef MPI
+ include "mpif.h"
+ include "COMMON.SETUP"
+ integer IERR
+#endif
+ include 'COMMON.SBRIDGE'
+ include 'COMMON.CHAIN'
+ include 'COMMON.GEO'
+ include 'COMMON.LOCAL'
+ include 'COMMON.INTERACT'
+ include 'COMMON.VAR'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.DERIV'
+ include 'COMMON.CONTROL'
+ include 'COMMON.NAMES'
+ include 'COMMON.FFIELD'
+ include 'COMMON.LANGEVIN'
+ include 'COMMON.SAXS'
+c
+ double precision Esaxs_constr
+ integer i,iint,j,k,l
+ double precision PgradC(maxSAXS,3,maxres),
+ & PgradX(maxSAXS,3,maxres)
+#ifdef MPI
+ double precision PgradC_(maxSAXS,3,maxres),
+ & PgradX_(maxSAXS,3,maxres),Pcalc_(maxSAXS)
+#endif
+ double precision dk,dijCACA,dijCASC,dijSCCA,dijSCSC,
+ & sigma2CACA,sigma2CASC,sigma2SCCA,sigma2SCSC,expCACA,expCASC,
+ & expSCCA,expSCSC,CASCgrad,SCCAgrad,SCSCgrad,aux,auxC,auxC1,
+ & auxX,auxX1,CACAgrad,Cnorm
+ double precision sss2,ssgrad2,rrr,sscalgrad2,sscale2
+ double precision dist
+ external dist
+c SAXS restraint penalty function
+#ifdef DEBUG
+ write(iout,*) "------- SAXS penalty function start -------"
+ write (iout,*) "nsaxs",nsaxs
+ write (iout,*) "Esaxs: iatsc_s",iatsc_s," iatsc_e",iatsc_e
+ write (iout,*) "Psaxs"
+ do i=1,nsaxs
+ write (iout,'(i5,e15.5)') i, Psaxs(i)
+ enddo
+#endif
+ Esaxs_constr = 0.0d0
+ do k=1,nsaxs
+ Pcalc(k)=0.0d0
+ do j=1,nres
+ do l=1,3
+ PgradC(k,l,j)=0.0d0
+ PgradX(k,l,j)=0.0d0
+ enddo
+ enddo
+ enddo
+ do i=iatsc_s,iatsc_e
+ if (itype(i).eq.ntyp1) cycle
+ do iint=1,nint_gr(i)
+ do j=istart(i,iint),iend(i,iint)
+ if (itype(j).eq.ntyp1) cycle
+#ifdef ALLSAXS
+ dijCACA=dist(i,j)
+ dijCASC=dist(i,j+nres)
+ dijSCCA=dist(i+nres,j)
+ dijSCSC=dist(i+nres,j+nres)
+ sigma2CACA=2.0d0/(pstok**2)
+ sigma2CASC=4.0d0/(pstok**2+restok(itype(j))**2)
+ sigma2SCCA=4.0d0/(pstok**2+restok(itype(i))**2)
+ sigma2SCSC=4.0d0/(restok(itype(j))**2+restok(itype(i))**2)
+ do k=1,nsaxs
+ dk = distsaxs(k)
+ expCACA = dexp(-0.5d0*sigma2CACA*(dijCACA-dk)**2)
+ if (itype(j).ne.10) then
+ expCASC = dexp(-0.5d0*sigma2CASC*(dijCASC-dk)**2)
+ else
+ endif
+ expCASC = 0.0d0
+ if (itype(i).ne.10) then
+ expSCCA = dexp(-0.5d0*sigma2SCCA*(dijSCCA-dk)**2)
+ else
+ expSCCA = 0.0d0
+ endif
+ if (itype(i).ne.10 .and. itype(j).ne.10) then
+ expSCSC = dexp(-0.5d0*sigma2SCSC*(dijSCSC-dk)**2)
+ else
+ expSCSC = 0.0d0
+ endif
+ Pcalc(k) = Pcalc(k)+expCACA+expCASC+expSCCA+expSCSC
+#ifdef DEBUG
+ write(iout,*) "i j k Pcalc",i,j,Pcalc(k)
+#endif
+ CACAgrad = sigma2CACA*(dijCACA-dk)*expCACA
+ CASCgrad = sigma2CASC*(dijCASC-dk)*expCASC
+ SCCAgrad = sigma2SCCA*(dijSCCA-dk)*expSCCA
+ SCSCgrad = sigma2SCSC*(dijSCSC-dk)*expSCSC
+ do l=1,3
+c CA CA
+ aux = CACAgrad*(C(l,j)-C(l,i))/dijCACA
+ PgradC(k,l,i) = PgradC(k,l,i)-aux
+ PgradC(k,l,j) = PgradC(k,l,j)+aux
+c CA SC
+ if (itype(j).ne.10) then
+ aux = CASCgrad*(C(l,j+nres)-C(l,i))/dijCASC
+ PgradC(k,l,i) = PgradC(k,l,i)-aux
+ PgradC(k,l,j) = PgradC(k,l,j)+aux
+ PgradX(k,l,j) = PgradX(k,l,j)+aux
+ endif
+c SC CA
+ if (itype(i).ne.10) then
+ aux = SCCAgrad*(C(l,j)-C(l,i+nres))/dijSCCA
+ PgradX(k,l,i) = PgradX(k,l,i)-aux
+ PgradC(k,l,i) = PgradC(k,l,i)-aux
+ PgradC(k,l,j) = PgradC(k,l,j)+aux
+ endif
+c SC SC
+ if (itype(i).ne.10 .and. itype(j).ne.10) then
+ aux = SCSCgrad*(C(l,j+nres)-C(l,i+nres))/dijSCSC
+ PgradC(k,l,i) = PgradC(k,l,i)-aux
+ PgradC(k,l,j) = PgradC(k,l,j)+aux
+ PgradX(k,l,i) = PgradX(k,l,i)-aux
+ PgradX(k,l,j) = PgradX(k,l,j)+aux
+ endif
+ enddo ! l
+ enddo ! k
+#else
+ dijCACA=dist(i,j)
+ sigma2CACA=scal_rad**2*0.25d0/
+ & (restok(itype(j))**2+restok(itype(i))**2)
+
+ IF (saxs_cutoff.eq.0) THEN
+ do k=1,nsaxs
+ dk = distsaxs(k)
+ expCACA = dexp(-0.5d0*sigma2CACA*(dijCACA-dk)**2)
+ Pcalc(k) = Pcalc(k)+expCACA
+ CACAgrad = sigma2CACA*(dijCACA-dk)*expCACA
+ do l=1,3
+ aux = CACAgrad*(C(l,j)-C(l,i))/dijCACA
+ PgradC(k,l,i) = PgradC(k,l,i)-aux
+ PgradC(k,l,j) = PgradC(k,l,j)+aux
+ enddo ! l
+ enddo ! k
+ ELSE
+ rrr = saxs_cutoff*2.0d0/dsqrt(sigma2CACA)
+ do k=1,nsaxs
+ dk = distsaxs(k)
+c write (2,*) "ijk",i,j,k
+ sss2 = sscale2(dijCACA,rrr,dk,0.3d0)
+ if (sss2.eq.0.0d0) cycle
+ ssgrad2 = sscalgrad2(dijCACA,rrr,dk,0.3d0)
+ expCACA = dexp(-0.5d0*sigma2CACA*(dijCACA-dk)**2)*sss2
+ Pcalc(k) = Pcalc(k)+expCACA
+#ifdef DEBUG
+ write(iout,*) "i j k Pcalc",i,j,Pcalc(k)
+#endif
+ CACAgrad = -sigma2CACA*(dijCACA-dk)*expCACA+
+ & ssgrad2*expCACA/sss2
+ do l=1,3
+c CA CA
+ aux = CACAgrad*(C(l,j)-C(l,i))/dijCACA
+ PgradC(k,l,i) = PgradC(k,l,i)+aux
+ PgradC(k,l,j) = PgradC(k,l,j)-aux
+ enddo ! l
+ enddo ! k
+ ENDIF
+#endif
+ enddo ! j
+ enddo ! iint
+ enddo ! i
+#ifdef MPI
+ if (nfgtasks.gt.1) then
+ call MPI_Reduce(Pcalc(1),Pcalc_(1),nsaxs,MPI_DOUBLE_PRECISION,
+ & MPI_SUM,king,FG_COMM,IERR)
+ if (fg_rank.eq.king) then
+ do k=1,nsaxs
+ Pcalc(k) = Pcalc_(k)
+ enddo
+ endif
+ call MPI_Reduce(PgradC(k,1,1),PgradC_(k,1,1),3*maxsaxs*nres,
+ & MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR)
+ if (fg_rank.eq.king) then
+ do i=1,nres
+ do l=1,3
+ do k=1,nsaxs
+ PgradC(k,l,i) = PgradC_(k,l,i)
+ enddo
+ enddo
+ enddo
+ endif
+#ifdef ALLSAXS
+ call MPI_Reduce(PgradX(k,1,1),PgradX_(k,1,1),3*maxsaxs*nres,
+ & MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR)
+ if (fg_rank.eq.king) then
+ do i=1,nres
+ do l=1,3
+ do k=1,nsaxs
+ PgradX(k,l,i) = PgradX_(k,l,i)
+ enddo
+ enddo
+ enddo
+ endif
+#endif
+ endif
+#endif
+#ifdef MPI
+ if (fg_rank.eq.king) then
+#endif
+ Cnorm = 0.0d0
+ do k=1,nsaxs
+ Cnorm = Cnorm + Pcalc(k)
+ enddo
+ Esaxs_constr = dlog(Cnorm)-wsaxs0
+ do k=1,nsaxs
+ if (Pcalc(k).gt.0.0d0)
+ & Esaxs_constr = Esaxs_constr - Psaxs(k)*dlog(Pcalc(k))
+#ifdef DEBUG
+ write (iout,*) "k",k," Esaxs_constr",Esaxs_constr
+#endif
+ enddo
+#ifdef DEBUG
+ write (iout,*) "Cnorm",Cnorm," Esaxs_constr",Esaxs_constr
+#endif
+ do i=nnt,nct
+ do l=1,3
+ auxC=0.0d0
+ auxC1=0.0d0
+ auxX=0.0d0
+ auxX1=0.d0
+ do k=1,nsaxs
+ if (Pcalc(k).gt.0)
+ & auxC = auxC +Psaxs(k)*PgradC(k,l,i)/Pcalc(k)
+ auxC1 = auxC1+PgradC(k,l,i)
+#ifdef ALLSAXS
+ auxX = auxX +Psaxs(k)*PgradX(k,l,i)/Pcalc(k)
+ auxX1 = auxX1+PgradX(k,l,i)
+#endif
+ enddo
+ gsaxsC(l,i) = auxC - auxC1/Cnorm
+#ifdef ALLSAXS
+ gsaxsX(l,i) = auxX - auxX1/Cnorm
+#endif
+c write (iout,*) "l i",l,i," gradC",wsaxs*(auxC - auxC1/Cnorm),
+c * " gradX",wsaxs*(auxX - auxX1/Cnorm)
+ enddo
+ enddo
+#ifdef MPI
+ endif
+#endif
+ return
+ end
+c----------------------------------------------------------------------------
+ subroutine e_saxsC(Esaxs_constr)
+ implicit none
+ include 'DIMENSIONS'
+#ifdef MPI
+ include "mpif.h"
+ include "COMMON.SETUP"
+ integer IERR
+#endif
+ include 'COMMON.SBRIDGE'
+ include 'COMMON.CHAIN'
+ include 'COMMON.GEO'
+ include 'COMMON.LOCAL'
+ include 'COMMON.INTERACT'
+ include 'COMMON.VAR'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.DERIV'
+ include 'COMMON.CONTROL'
+ include 'COMMON.NAMES'
+ include 'COMMON.FFIELD'
+ include 'COMMON.LANGEVIN'
+ include 'COMMON.SAXS'
+c
+ double precision Esaxs_constr
+ integer i,iint,j,k,l
+ double precision PgradC(3,maxres),PgradX(3,maxres),Pcalc_,logPtot
+#ifdef MPI
+ double precision gsaxsc_(3,maxres),gsaxsx_(3,maxres),logPtot_
+#endif
+ double precision dk,dijCASPH,dijSCSPH,
+ & sigma2CA,sigma2SC,expCASPH,expSCSPH,
+ & CASPHgrad,SCSPHgrad,aux,auxC,auxC1,
+ & auxX,auxX1,Cnorm
+c SAXS restraint penalty function
+#ifdef DEBUG
+ write(iout,*) "------- SAXS penalty function start -------"
+ write (iout,*) "nsaxs",nsaxs," isaxs_start",isaxs_start,
+ & " isaxs_end",isaxs_end
+ write (iout,*) "nnt",nnt," ntc",nct
+ do i=nnt,nct
+ write(iout,'(a6,i5,3f10.5,5x,2f10.5)')
+ & "CA",i,(C(j,i),j=1,3),pstok,restok(itype(i))
+ enddo
+ do i=nnt,nct
+ write(iout,'(a6,i5,3f10.5)')"CSaxs",i,(Csaxs(j,i),j=1,3)
+ enddo
+#endif
+ Esaxs_constr = 0.0d0
+ logPtot=0.0d0
+ do j=isaxs_start,isaxs_end
+ Pcalc_=0.0d0
+ do i=1,nres
+ do l=1,3
+ PgradC(l,i)=0.0d0
+ PgradX(l,i)=0.0d0
+ enddo
+ enddo
+ do i=nnt,nct
+ dijCASPH=0.0d0
+ dijSCSPH=0.0d0
+ do l=1,3
+ dijCASPH=dijCASPH+(C(l,i)-Csaxs(l,j))**2
+ enddo
+ if (itype(i).ne.10) then
+ do l=1,3
+ dijSCSPH=dijSCSPH+(C(l,i+nres)-Csaxs(l,j))**2
+ enddo
+ endif
+ sigma2CA=2.0d0/pstok**2
+ sigma2SC=4.0d0/restok(itype(i))**2
+ expCASPH = dexp(-0.5d0*sigma2CA*dijCASPH)
+ expSCSPH = dexp(-0.5d0*sigma2SC*dijSCSPH)
+ Pcalc_ = Pcalc_+expCASPH+expSCSPH
+#ifdef DEBUG
+ write(*,*) "processor i j Pcalc",
+ & MyRank,i,j,dijCASPH,dijSCSPH, Pcalc_
+#endif
+ CASPHgrad = sigma2CA*expCASPH
+ SCSPHgrad = sigma2SC*expSCSPH
+ do l=1,3
+ aux = (C(l,i+nres)-Csaxs(l,j))*SCSPHgrad
+ PgradX(l,i) = PgradX(l,i) + aux
+ PgradC(l,i) = PgradC(l,i)+(C(l,i)-Csaxs(l,j))*CASPHgrad+aux
+ enddo ! l
+ enddo ! i
+ do i=nnt,nct
+ do l=1,3
+ gsaxsc(l,i)=gsaxsc(l,i)+PgradC(l,i)/Pcalc_
+ gsaxsx(l,i)=gsaxsx(l,i)+PgradX(l,i)/Pcalc_
+ enddo
+ enddo
+ logPtot = logPtot - dlog(Pcalc_)
+c print *,"me",me,MyRank," j",j," logPcalc",-dlog(Pcalc_),
+c & " logPtot",logPtot
+ enddo ! j
+#ifdef MPI
+ if (nfgtasks.gt.1) then
+c write (iout,*) "logPtot before reduction",logPtot
+ call MPI_Reduce(logPtot,logPtot_,1,MPI_DOUBLE_PRECISION,
+ & MPI_SUM,king,FG_COMM,IERR)
+ logPtot = logPtot_
+c write (iout,*) "logPtot after reduction",logPtot
+ call MPI_Reduce(gsaxsC(1,1),gsaxsC_(1,1),3*nres,
+ & MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR)
+ if (fg_rank.eq.king) then
+ do i=1,nres
+ do l=1,3
+ gsaxsC(l,i) = gsaxsC_(l,i)
+ enddo
+ enddo
+ endif
+ call MPI_Reduce(gsaxsX(1,1),gsaxsX_(1,1),3*nres,
+ & MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR)
+ if (fg_rank.eq.king) then
+ do i=1,nres
+ do l=1,3
+ gsaxsX(l,i) = gsaxsX_(l,i)
+ enddo
+ enddo
+ endif
+ endif
+#endif
+ Esaxs_constr = logPtot
+ return
+ end
+C--------------------------------------------------------------------------
+c MODELLER restraint function
+ subroutine e_modeller(ehomology_constr)
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ integer nnn, i, j, k, ki, irec, l
+ integer katy, odleglosci, test7
+ real*8 odleg, odleg2, odleg3, kat, kat2, kat3, gdih(max_template)
+ real*8 distance(max_template),distancek(max_template),
+ & min_odl,godl(max_template),dih_diff(max_template)
+
+c
+c FP - 30/10/2014 Temporary specifications for homology restraints
+c
+ double precision utheta_i,gutheta_i,sum_gtheta,sum_sgtheta,
+ & sgtheta
+ double precision, dimension (maxres) :: guscdiff,usc_diff
+ double precision, dimension (max_template) ::
+ & gtheta,dscdiff,uscdiffk,guscdiff2,guscdiff3,
+ & theta_diff
+
+ include 'COMMON.SBRIDGE'
+ include 'COMMON.CHAIN'
+ include 'COMMON.GEO'
+ include 'COMMON.DERIV'
+ include 'COMMON.LOCAL'
+ include 'COMMON.INTERACT'
+ include 'COMMON.VAR'
+ include 'COMMON.IOUNITS'
+ include 'COMMON.CONTROL'
+ include 'COMMON.HOMRESTR'
+ include 'COMMON.HOMOLOGY'
+ include 'COMMON.SETUP'
+ include 'COMMON.NAMES'
+
+ do i=1,max_template
+ distancek(i)=9999999.9
+ enddo
+
+ odleg=0.0d0
+
+c Pseudo-energy and gradient from homology restraints (MODELLER-like
+c function)
+C AL 5/2/14 - Introduce list of restraints
+c write(iout,*) "waga_theta",waga_theta,"waga_d",waga_d
+#ifdef DEBUG
+ write(iout,*) "------- dist restrs start -------"
+#endif
+ do ii = link_start_homo,link_end_homo
+ i = ires_homo(ii)
+ j = jres_homo(ii)
+ dij=dist(i,j)
+c write (iout,*) "dij(",i,j,") =",dij
+ nexl=0
+ do k=1,constr_homology
+ if(.not.l_homo(k,ii)) then
+ nexl=nexl+1
+ cycle
+ endif
+ distance(k)=odl(k,ii)-dij
+c write (iout,*) "distance(",k,") =",distance(k)
+c
+c For Gaussian-type Urestr
+c
+ distancek(k)=0.5d0*distance(k)**2*sigma_odl(k,ii) ! waga_dist rmvd from Gaussian argument
+c write (iout,*) "sigma_odl(",k,ii,") =",sigma_odl(k,ii)
+c write (iout,*) "distancek(",k,") =",distancek(k)
+c distancek(k)=0.5d0*waga_dist*distance(k)**2*sigma_odl(k,ii)
+c
+c For Lorentzian-type Urestr
+c
+ if (waga_dist.lt.0.0d0) then
+ sigma_odlir(k,ii)=dsqrt(1/sigma_odl(k,ii))
+ distancek(k)=distance(k)**2/(sigma_odlir(k,ii)*
+ & (distance(k)**2+sigma_odlir(k,ii)**2))
+ endif
+ enddo
+
+c min_odl=minval(distancek)
+ do kk=1,constr_homology
+ if(l_homo(kk,ii)) then
+ min_odl=distancek(kk)
+ exit
+ endif
+ enddo
+ do kk=1,constr_homology
+ if(l_homo(kk,ii) .and. distancek(kk).lt.min_odl)
+ & min_odl=distancek(kk)
+ enddo
+c write (iout,* )"min_odl",min_odl
+#ifdef DEBUG
+ write (iout,*) "ij dij",i,j,dij
+ write (iout,*) "distance",(distance(k),k=1,constr_homology)
+ write (iout,*) "distancek",(distancek(k),k=1,constr_homology)
+ write (iout,* )"min_odl",min_odl
+#endif
+#ifdef OLDRESTR
+ odleg2=0.0d0
+#else
+ if (waga_dist.ge.0.0d0) then
+ odleg2=nexl
+ else
+ odleg2=0.0d0
+ endif
+#endif
+ do k=1,constr_homology
+c Nie wiem po co to liczycie jeszcze raz!
+c odleg3=-waga_dist(iset)*((distance(i,j,k)**2)/
+c & (2*(sigma_odl(i,j,k))**2))
+ if(.not.l_homo(k,ii)) cycle
+ if (waga_dist.ge.0.0d0) then
+c
+c For Gaussian-type Urestr
+c
+ godl(k)=dexp(-distancek(k)+min_odl)
+ odleg2=odleg2+godl(k)
+c
+c For Lorentzian-type Urestr
+c
+ else
+ odleg2=odleg2+distancek(k)
+ endif
+
+ccc write(iout,779) i,j,k, "odleg2=",odleg2, "odleg3=", odleg3,
+ccc & "dEXP(odleg3)=", dEXP(odleg3),"distance(i,j,k)^2=",
+ccc & distance(i,j,k)**2, "dist(i+1,j+1)=", dist(i+1,j+1),
+ccc & "sigma_odl(i,j,k)=", sigma_odl(i,j,k)
+
+ enddo
+c write (iout,*) "godl",(godl(k),k=1,constr_homology) ! exponents
+c write (iout,*) "ii i j",ii,i,j," odleg2",odleg2 ! sum of exps
+#ifdef DEBUG
+ write (iout,*) "godl",(godl(k),k=1,constr_homology) ! exponents
+ write (iout,*) "ii i j",ii,i,j," odleg2",odleg2 ! sum of exps
+#endif
+ if (waga_dist.ge.0.0d0) then
+c
+c For Gaussian-type Urestr
+c
+ odleg=odleg-dLOG(odleg2/constr_homology)+min_odl
+c
+c For Lorentzian-type Urestr
+c
+ else
+ odleg=odleg+odleg2/constr_homology
+ endif
+c
+#ifdef GRAD
+c write (iout,*) "odleg",odleg ! sum of -ln-s
+c Gradient
+c
+c For Gaussian-type Urestr
+c
+ if (waga_dist.ge.0.0d0) sum_godl=odleg2
+ sum_sgodl=0.0d0
+ do k=1,constr_homology
+c godl=dexp(((-(distance(i,j,k)**2)/(2*(sigma_odl(i,j,k))**2))
+c & *waga_dist)+min_odl
+c sgodl=-godl(k)*distance(k)*sigma_odl(k,ii)*waga_dist
+c
+ if(.not.l_homo(k,ii)) cycle
+ if (waga_dist.ge.0.0d0) then
+c For Gaussian-type Urestr
+c
+ sgodl=-godl(k)*distance(k)*sigma_odl(k,ii) ! waga_dist rmvd
+c
+c For Lorentzian-type Urestr
+c
+ else
+ sgodl=-2*sigma_odlir(k,ii)*(distance(k)/(distance(k)**2+
+ & sigma_odlir(k,ii)**2)**2)
+ endif
+ sum_sgodl=sum_sgodl+sgodl
+
+c sgodl2=sgodl2+sgodl
+c write(iout,*) i, j, k, distance(i,j,k), "W GRADIENCIE1"
+c write(iout,*) "constr_homology=",constr_homology
+c write(iout,*) i, j, k, "TEST K"
+ enddo
+ if (waga_dist.ge.0.0d0) then
+c
+c For Gaussian-type Urestr
+c
+ grad_odl3=waga_homology(iset)*waga_dist
+ & *sum_sgodl/(sum_godl*dij)
+c
+c For Lorentzian-type Urestr
+c
+ else
+c Original grad expr modified by analogy w Gaussian-type Urestr grad
+c grad_odl3=-waga_homology(iset)*waga_dist*sum_sgodl
+ grad_odl3=-waga_homology(iset)*waga_dist*
+ & sum_sgodl/(constr_homology*dij)
+ endif
+c
+c grad_odl3=sum_sgodl/(sum_godl*dij)
+
+
+c write(iout,*) i, j, k, distance(i,j,k), "W GRADIENCIE2"
+c write(iout,*) (distance(i,j,k)**2), (2*(sigma_odl(i,j,k))**2),
+c & (-(distance(i,j,k)**2)/(2*(sigma_odl(i,j,k))**2))
+
+ccc write(iout,*) godl, sgodl, grad_odl3
+
+c grad_odl=grad_odl+grad_odl3
+
+ do jik=1,3
+ ggodl=grad_odl3*(c(jik,i)-c(jik,j))
+ccc write(iout,*) c(jik,i+1), c(jik,j+1), (c(jik,i+1)-c(jik,j+1))
+ccc write(iout,746) "GRAD_ODL_1", i, j, jik, ggodl,
+ccc & ghpbc(jik,i+1), ghpbc(jik,j+1)
+ ghpbc(jik,i)=ghpbc(jik,i)+ggodl
+ ghpbc(jik,j)=ghpbc(jik,j)-ggodl
+ccc write(iout,746) "GRAD_ODL_2", i, j, jik, ggodl,
+ccc & ghpbc(jik,i+1), ghpbc(jik,j+1)
+c if (i.eq.25.and.j.eq.27) then
+c write(iout,*) "jik",jik,"i",i,"j",j
+c write(iout,*) "sum_sgodl",sum_sgodl,"sgodl",sgodl
+c write(iout,*) "grad_odl3",grad_odl3
+c write(iout,*) "c(",jik,i,")",c(jik,i),"c(",jik,j,")",c(jik,j)
+c write(iout,*) "ggodl",ggodl
+c write(iout,*) "ghpbc(",jik,i,")",
+c & ghpbc(jik,i),"ghpbc(",jik,j,")",
+c & ghpbc(jik,j)
+c endif
+ enddo
+#endif
+ccc write(iout,778)"TEST: odleg2=", odleg2, "DLOG(odleg2)=",
+ccc & dLOG(odleg2),"-odleg=", -odleg
+
+ enddo ! ii-loop for dist
+#ifdef DEBUG
+ write(iout,*) "------- dist restrs end -------"
+c if (waga_angle.eq.1.0d0 .or. waga_theta.eq.1.0d0 .or.
+c & waga_d.eq.1.0d0) call sum_gradient
+#endif
+c Pseudo-energy and gradient from dihedral-angle restraints from
+c homology templates
+c write (iout,*) "End of distance loop"
+c call flush(iout)
+ kat=0.0d0
+c write (iout,*) idihconstr_start_homo,idihconstr_end_homo
+#ifdef DEBUG
+ write(iout,*) "------- dih restrs start -------"
+ do i=idihconstr_start_homo,idihconstr_end_homo
+ write (iout,*) "gloc_init(",i,icg,")",gloc(i,icg)
+ enddo
+#endif
+ do i=idihconstr_start_homo,idihconstr_end_homo
+ kat2=0.0d0
+c betai=beta(i,i+1,i+2,i+3)
+ betai = phi(i)
+c write (iout,*) "betai =",betai
+ do k=1,constr_homology
+ dih_diff(k)=pinorm(dih(k,i)-betai)
+c write (iout,*) "dih_diff(",k,") =",dih_diff(k)
+c if (dih_diff(i,k).gt.3.14159) dih_diff(i,k)=
+c & -(6.28318-dih_diff(i,k))
+c if (dih_diff(i,k).lt.-3.14159) dih_diff(i,k)=
+c & 6.28318+dih_diff(i,k)
+#ifdef OLD_DIHED
+ kat3=-0.5d0*dih_diff(k)**2*sigma_dih(k,i) ! waga_angle rmvd from Gaussian argument
+#else
+ kat3=(dcos(dih_diff(k))-1)*sigma_dih(k,i)
+#endif
+c kat3=-0.5d0*waga_angle*dih_diff(k)**2*sigma_dih(k,i)
+ gdih(k)=dexp(kat3)
+ kat2=kat2+gdih(k)
+c write(iout,*) "kat2=", kat2, "exp(kat3)=", exp(kat3)
+c write(*,*)""
+ enddo
+c write (iout,*) "gdih",(gdih(k),k=1,constr_homology) ! exps
+c write (iout,*) "i",i," betai",betai," kat2",kat2 ! sum of exps
+#ifdef DEBUG
+ write (iout,*) "i",i," betai",betai," kat2",kat2
+ write (iout,*) "gdih",(gdih(k),k=1,constr_homology)
+#endif
+ if (kat2.le.1.0d-14) cycle
+ kat=kat-dLOG(kat2/constr_homology)
+c write (iout,*) "kat",kat ! sum of -ln-s
+
+ccc write(iout,778)"TEST: kat2=", kat2, "DLOG(kat2)=",
+ccc & dLOG(kat2), "-kat=", -kat
+
+#ifdef GRAD
+c ----------------------------------------------------------------------
+c Gradient
+c ----------------------------------------------------------------------
+
+ sum_gdih=kat2
+ sum_sgdih=0.0d0
+ do k=1,constr_homology
+#ifdef OLD_DIHED
+ sgdih=-gdih(k)*dih_diff(k)*sigma_dih(k,i) ! waga_angle rmvd
+#else
+ sgdih=-gdih(k)*dsin(dih_diff(k))*sigma_dih(k,i)
+#endif
+c sgdih=-gdih(k)*dih_diff(k)*sigma_dih(k,i)*waga_angle
+ sum_sgdih=sum_sgdih+sgdih
+ enddo
+c grad_dih3=sum_sgdih/sum_gdih
+ grad_dih3=waga_homology(iset)*waga_angle*sum_sgdih/sum_gdih
+
+c write(iout,*)i,k,gdih,sgdih,beta(i+1,i+2,i+3,i+4),grad_dih3
+ccc write(iout,747) "GRAD_KAT_1", i, nphi, icg, grad_dih3,
+ccc & gloc(nphi+i-3,icg)
+ gloc(i,icg)=gloc(i,icg)+grad_dih3
+c if (i.eq.25) then
+c write(iout,*) "i",i,"icg",icg,"gloc(",i,icg,")",gloc(i,icg)
+c endif
+ccc write(iout,747) "GRAD_KAT_2", i, nphi, icg, grad_dih3,
+ccc & gloc(nphi+i-3,icg)
+#endif
+ enddo ! i-loop for dih
+#ifdef DEBUG
+ write(iout,*) "------- dih restrs end -------"
+#endif
+
+c Pseudo-energy and gradient for theta angle restraints from
+c homology templates
+c FP 01/15 - inserted from econstr_local_test.F, loop structure
+c adapted
+
+c
+c For constr_homology reference structures (FP)
+c
+c Uconst_back_tot=0.0d0
+ Eval=0.0d0
+ Erot=0.0d0
+c Econstr_back legacy
+#ifdef GRAD
+ do i=1,nres
+c do i=ithet_start,ithet_end
+ dutheta(i)=0.0d0
+c enddo
+c do i=loc_start,loc_end
+ do j=1,3
+ duscdiff(j,i)=0.0d0
+ duscdiffx(j,i)=0.0d0
+ enddo
+ enddo
+#endif
+c
+c do iref=1,nref
+c write (iout,*) "ithet_start =",ithet_start,"ithet_end =",ithet_end
+c write (iout,*) "waga_theta",waga_theta
+ if (waga_theta.gt.0.0d0) then
+#ifdef DEBUG
+ write (iout,*) "usampl",usampl
+ write(iout,*) "------- theta restrs start -------"
+c do i=ithet_start,ithet_end
+c write (iout,*) "gloc_init(",nphi+i,icg,")",gloc(nphi+i,icg)
+c enddo
+#endif
+c write (iout,*) "maxres",maxres,"nres",nres
+
+ do i=ithet_start,ithet_end
+c
+c do i=1,nfrag_back
+c ii = ifrag_back(2,i,iset)-ifrag_back(1,i,iset)
+c
+c Deviation of theta angles wrt constr_homology ref structures
+c
+ utheta_i=0.0d0 ! argument of Gaussian for single k
+ gutheta_i=0.0d0 ! Sum of Gaussians over constr_homology ref structures
+c do j=ifrag_back(1,i,iset)+2,ifrag_back(2,i,iset) ! original loop
+c over residues in a fragment
+c write (iout,*) "theta(",i,")=",theta(i)
+ do k=1,constr_homology
+c
+c dtheta_i=theta(j)-thetaref(j,iref)
+c dtheta_i=thetaref(k,i)-theta(i) ! original form without indexing
+ theta_diff(k)=thetatpl(k,i)-theta(i)
+c
+ utheta_i=-0.5d0*theta_diff(k)**2*sigma_theta(k,i) ! waga_theta rmvd from Gaussian argument
+c utheta_i=-0.5d0*waga_theta*theta_diff(k)**2*sigma_theta(k,i) ! waga_theta?
+ gtheta(k)=dexp(utheta_i) ! + min_utheta_i?
+ gutheta_i=gutheta_i+dexp(utheta_i) ! Sum of Gaussians (pk)
+c Gradient for single Gaussian restraint in subr Econstr_back
+c dutheta(j-2)=dutheta(j-2)+wfrag_back(1,i,iset)*dtheta_i/(ii-1)
+c
+ enddo
+c write (iout,*) "gtheta",(gtheta(k),k=1,constr_homology) ! exps
+c write (iout,*) "i",i," gutheta_i",gutheta_i ! sum of exps
+
+c
+#ifdef GRAD
+c Gradient for multiple Gaussian restraint
+ sum_gtheta=gutheta_i
+ sum_sgtheta=0.0d0
+ do k=1,constr_homology
+c New generalized expr for multiple Gaussian from Econstr_back
+ sgtheta=-gtheta(k)*theta_diff(k)*sigma_theta(k,i) ! waga_theta rmvd
+c
+c sgtheta=-gtheta(k)*theta_diff(k)*sigma_theta(k,i)*waga_theta ! right functional form?
+ sum_sgtheta=sum_sgtheta+sgtheta ! cum variable
+ enddo
+c
+c Final value of gradient using same var as in Econstr_back
+ dutheta(i-2)=sum_sgtheta/sum_gtheta*waga_theta
+ & *waga_homology(iset)
+c dutheta(i)=sum_sgtheta/sum_gtheta
+c
+c Uconst_back=Uconst_back+waga_theta*utheta(i) ! waga_theta added as weight
+#endif
+ Eval=Eval-dLOG(gutheta_i/constr_homology)
+c write (iout,*) "utheta(",i,")=",utheta(i) ! -ln of sum of exps
+c write (iout,*) "Uconst_back",Uconst_back ! sum of -ln-s
+c Uconst_back=Uconst_back+utheta(i)
+ enddo ! (i-loop for theta)
+#ifdef DEBUG
+ write(iout,*) "------- theta restrs end -------"
+#endif
+ endif
+c
+c Deviation of local SC geometry
+c
+c Separation of two i-loops (instructed by AL - 11/3/2014)
+c
+c write (iout,*) "loc_start =",loc_start,"loc_end =",loc_end
+c write (iout,*) "waga_d",waga_d
+
+#ifdef DEBUG
+ write(iout,*) "------- SC restrs start -------"
+ write (iout,*) "Initial duscdiff,duscdiffx"
+ do i=loc_start,loc_end
+ write (iout,*) i,(duscdiff(jik,i),jik=1,3),
+ & (duscdiffx(jik,i),jik=1,3)
+ enddo
+#endif
+ do i=loc_start,loc_end
+ usc_diff_i=0.0d0 ! argument of Gaussian for single k
+ guscdiff(i)=0.0d0 ! Sum of Gaussians over constr_homology ref structures
+c do j=ifrag_back(1,i,iset)+1,ifrag_back(2,i,iset)-1 ! Econstr_back legacy
+c write(iout,*) "xxtab, yytab, zztab"
+c write(iout,'(i5,3f8.2)') i,xxtab(i),yytab(i),zztab(i)
+ do k=1,constr_homology
+c
+ dxx=-xxtpl(k,i)+xxtab(i) ! Diff b/w x component of ith SC vector in model and kth ref str?
+c Original sign inverted for calc of gradients (s. Econstr_back)
+ dyy=-yytpl(k,i)+yytab(i) ! ibid y
+ dzz=-zztpl(k,i)+zztab(i) ! ibid z
+c write(iout,*) "dxx, dyy, dzz"
+c write(iout,'(2i5,3f8.2)') k,i,dxx,dyy,dzz
+c
+ usc_diff_i=-0.5d0*(dxx**2+dyy**2+dzz**2)*sigma_d(k,i) ! waga_d rmvd from Gaussian argument
+c usc_diff(i)=-0.5d0*waga_d*(dxx**2+dyy**2+dzz**2)*sigma_d(k,i) ! waga_d?
+c uscdiffk(k)=usc_diff(i)
+ guscdiff2(k)=dexp(usc_diff_i) ! without min_scdiff
+ guscdiff(i)=guscdiff(i)+dexp(usc_diff_i) !Sum of Gaussians (pk)
+c write (iout,'(i5,6f10.5)') j,xxtab(j),yytab(j),zztab(j),
+c & xxref(j),yyref(j),zzref(j)
+ enddo
+c
+c Gradient
+c
+c Generalized expression for multiple Gaussian acc to that for a single
+c Gaussian in Econstr_back as instructed by AL (FP - 03/11/2014)
+c
+c Original implementation
+c sum_guscdiff=guscdiff(i)
+c
+c sum_sguscdiff=0.0d0
+c do k=1,constr_homology
+c sguscdiff=-guscdiff2(k)*dscdiff(k)*sigma_d(k,i)*waga_d !waga_d?
+c sguscdiff=-guscdiff3(k)*dscdiff(k)*sigma_d(k,i)*waga_d ! w min_uscdiff
+c sum_sguscdiff=sum_sguscdiff+sguscdiff
+c enddo
+c
+c Implementation of new expressions for gradient (Jan. 2015)
+c
+c grad_uscdiff=sum_sguscdiff/(sum_guscdiff*dtab) !?
+#ifdef GRAD
+ do k=1,constr_homology
+c
+c New calculation of dxx, dyy, and dzz corrected by AL (07/11), was missing and wrong
+c before. Now the drivatives should be correct
+c
+ dxx=-xxtpl(k,i)+xxtab(i) ! Diff b/w x component of ith SC vector in model and kth ref str?
+c Original sign inverted for calc of gradients (s. Econstr_back)
+ dyy=-yytpl(k,i)+yytab(i) ! ibid y
+ dzz=-zztpl(k,i)+zztab(i) ! ibid z
+c
+c New implementation
+c
+ sum_guscdiff=guscdiff2(k)*!(dsqrt(dxx*dxx+dyy*dyy+dzz*dzz))* -> wrong!
+ & sigma_d(k,i) ! for the grad wrt r'
+c sum_sguscdiff=sum_sguscdiff+sum_guscdiff
+c
+c
+c New implementation
+ sum_guscdiff = waga_homology(iset)*waga_d*sum_guscdiff
+ do jik=1,3
+ duscdiff(jik,i-1)=duscdiff(jik,i-1)+
+ & sum_guscdiff*(dXX_C1tab(jik,i)*dxx+
+ & dYY_C1tab(jik,i)*dyy+dZZ_C1tab(jik,i)*dzz)/guscdiff(i)
+ duscdiff(jik,i)=duscdiff(jik,i)+
+ & sum_guscdiff*(dXX_Ctab(jik,i)*dxx+
+ & dYY_Ctab(jik,i)*dyy+dZZ_Ctab(jik,i)*dzz)/guscdiff(i)
+ duscdiffx(jik,i)=duscdiffx(jik,i)+
+ & sum_guscdiff*(dXX_XYZtab(jik,i)*dxx+
+ & dYY_XYZtab(jik,i)*dyy+dZZ_XYZtab(jik,i)*dzz)/guscdiff(i)
+c
+#ifdef DEBUG
+ write(iout,*) "jik",jik,"i",i
+ write(iout,*) "dxx, dyy, dzz"
+ write(iout,'(2i5,3f8.2)') k,i,dxx,dyy,dzz
+ write(iout,*) "guscdiff2(",k,")",guscdiff2(k)
+c write(iout,*) "sum_sguscdiff",sum_sguscdiff
+cc write(iout,*) "dXX_Ctab(",jik,i,")",dXX_Ctab(jik,i)
+c write(iout,*) "dYY_Ctab(",jik,i,")",dYY_Ctab(jik,i)
+c write(iout,*) "dZZ_Ctab(",jik,i,")",dZZ_Ctab(jik,i)
+c write(iout,*) "dXX_C1tab(",jik,i,")",dXX_C1tab(jik,i)
+c write(iout,*) "dYY_C1tab(",jik,i,")",dYY_C1tab(jik,i)
+c write(iout,*) "dZZ_C1tab(",jik,i,")",dZZ_C1tab(jik,i)
+c write(iout,*) "dXX_XYZtab(",jik,i,")",dXX_XYZtab(jik,i)
+c write(iout,*) "dYY_XYZtab(",jik,i,")",dYY_XYZtab(jik,i)
+c write(iout,*) "dZZ_XYZtab(",jik,i,")",dZZ_XYZtab(jik,i)
+c write(iout,*) "duscdiff(",jik,i-1,")",duscdiff(jik,i-1)
+c write(iout,*) "duscdiff(",jik,i,")",duscdiff(jik,i)
+c write(iout,*) "duscdiffx(",jik,i,")",duscdiffx(jik,i)
+c endif
+#endif
+ enddo
+ enddo
+#endif
+c
+c uscdiff(i)=-dLOG(guscdiff(i)/(ii-1)) ! Weighting by (ii-1) required?
+c usc_diff(i)=-dLOG(guscdiff(i)/constr_homology) ! + min_uscdiff ?
+c
+c write (iout,*) i," uscdiff",uscdiff(i)
+c
+c Put together deviations from local geometry
+
+c Uconst_back=Uconst_back+wfrag_back(1,i,iset)*utheta(i)+
+c & wfrag_back(3,i,iset)*uscdiff(i)
+ Erot=Erot-dLOG(guscdiff(i)/constr_homology)
+c write (iout,*) "usc_diff(",i,")=",usc_diff(i) ! -ln of sum of exps
+c write (iout,*) "Uconst_back",Uconst_back ! cum sum of -ln-s
+c Uconst_back=Uconst_back+usc_diff(i)
+c
+c Gradient of multiple Gaussian restraint (FP - 04/11/2014 - right?)
+c
+c New implment: multiplied by sum_sguscdiff
+c
+
+ enddo ! (i-loop for dscdiff)
+
+c endif
+
+#ifdef DEBUG
+ write(iout,*) "------- SC restrs end -------"
+ write (iout,*) "------ After SC loop in e_modeller ------"
+ do i=loc_start,loc_end
+ write (iout,*) "i",i," gradc",(gradc(j,i,icg),j=1,3)
+ write (iout,*) "i",i," gradx",(gradx(j,i,icg),j=1,3)
+ enddo
+ if (waga_theta.eq.1.0d0) then
+ write (iout,*) "in e_modeller after SC restr end: dutheta"
+ do i=ithet_start,ithet_end
+ write (iout,*) i,dutheta(i)
+ enddo
+ endif
+ if (waga_d.eq.1.0d0) then
+ write (iout,*) "e_modeller after SC loop: duscdiff/x"
+ do i=1,nres
+ write (iout,*) i,(duscdiff(j,i),j=1,3)
+ write (iout,*) i,(duscdiffx(j,i),j=1,3)
+ enddo
+ endif
+#endif
+
+c Total energy from homology restraints
+#ifdef DEBUG
+ write (iout,*) "odleg",odleg," kat",kat
+ write (iout,*) "odleg",odleg," kat",kat
+ write (iout,*) "Eval",Eval," Erot",Erot
+ write (iout,*) "waga_homology(",iset,")",waga_homology(iset)
+ write (iout,*) "waga_dist ",waga_dist,"waga_angle ",waga_angle
+ write (iout,*) "waga_theta ",waga_theta,"waga_d ",waga_d
+#endif
+c
+c Addition of energy of theta angle and SC local geom over constr_homologs ref strs
+c
+c ehomology_constr=odleg+kat
+c
+c For Lorentzian-type Urestr
+c
+
+ if (waga_dist.ge.0.0d0) then
+c
+c For Gaussian-type Urestr
+c
+c ehomology_constr=(waga_dist*odleg+waga_angle*kat+
+c & waga_theta*Eval+waga_d*Erot)*waga_homology(iset)
+ ehomology_constr=waga_dist*odleg+waga_angle*kat+
+ & waga_theta*Eval+waga_d*Erot
+c write (iout,*) "ehomology_constr=",ehomology_constr
+ else
+c
+c For Lorentzian-type Urestr
+c
+c ehomology_constr=(-waga_dist*odleg+waga_angle*kat+
+c & waga_theta*Eval+waga_d*Erot)*waga_homology(iset)
+ ehomology_constr=-waga_dist*odleg+waga_angle*kat+
+ & waga_theta*Eval+waga_d*Erot
+c write (iout,*) "ehomology_constr=",ehomology_constr
+ endif
+#ifdef DEBUG
+ write (iout,*) "odleg",waga_dist,odleg," kat",waga_angle,kat,
+ & "Eval",waga_theta,eval,
+ & "Erot",waga_d,Erot
+ write (iout,*) "ehomology_constr",ehomology_constr
+#endif
+ return
+
+ 748 format(a8,f12.3,a6,f12.3,a7,f12.3)
+ 747 format(a12,i4,i4,i4,f8.3,f8.3)
+ 746 format(a12,i4,i4,i4,f8.3,f8.3,f8.3)
+ 778 format(a7,1X,f10.3,1X,a4,1X,f10.3,1X,a5,1X,f10.3)
+ 779 format(i3,1X,i3,1X,i2,1X,a7,1X,f7.3,1X,a7,1X,f7.3,1X,a13,1X,
+ & f7.3,1X,a17,1X,f9.3,1X,a10,1X,f8.3,1X,a10,1X,f8.3)
+ end