X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc-HCD-5D%2Fenergy_p_new_barrier.F;h=b36b9a85b829039e0f8cead26aeefdbe3a1a96d8;hb=c711143ad3fffb04d27b55aa823f399b8343c4c5;hp=e9ec117a8e39dfc441d063bfaa32911a688a96fb;hpb=76ef494efde78d2d85d0e72d936c13166961256c;p=unres.git diff --git a/source/unres/src-HCD-5D/energy_p_new_barrier.F b/source/unres/src-HCD-5D/energy_p_new_barrier.F index e9ec117..b36b9a8 100644 --- a/source/unres/src-HCD-5D/energy_p_new_barrier.F +++ b/source/unres/src-HCD-5D/energy_p_new_barrier.F @@ -324,6 +324,7 @@ C else esccor=0.0d0 endif +#ifdef FOURBODY C print *,"PRZED MULIt" c print *,"Processor",myrank," computed Usccorr" C @@ -352,6 +353,7 @@ c write (iout,*) "MULTIBODY_HB ecorr",ecorr,ecorr5,ecorr6,n_corr, c & n_corr1 c call flush(iout) endif +#endif c print *,"Processor",myrank," computed Ucorr" c write (iout,*) "nsaxs",nsaxs," saxs_mode",saxs_mode if (nsaxs.gt.0 .and. saxs_mode.eq.0) then @@ -1314,9 +1316,16 @@ C Bartek write (iout,10) evdw,wsc,evdw2,wscp,ees,welec,evdw1,wvdwpp, & estr,wbond,ebe,wang, & escloc,wscloc,etors,wtor,etors_d,wtor_d,ehpb,wstrain, +#ifdef FOURBODY & ecorr,wcorr, - & ecorr5,wcorr5,ecorr6,wcorr6,eel_loc,wel_loc,eello_turn3,wturn3, - & eello_turn4,wturn4,eello_turn6,wturn6,esccor,wsccor,edihcnstr, + & ecorr5,wcorr5,ecorr6,wcorr6, +#endif + & eel_loc,wel_loc,eello_turn3,wturn3, + & eello_turn4,wturn4, +#ifdef FOURBODY + & eello_turn6,wturn6, +#endif + & esccor,wsccor,edihcnstr, & ethetacnstr,ebr*nss,Uconst,wumb,eliptran,wliptran,Eafmforce, & etube,wtube,esaxs,wsaxs,ehomology_constr, & edfadis,wdfa_dist,edfator,wdfa_tor,edfanei,wdfa_nei, @@ -1334,13 +1343,17 @@ C Bartek & 'ETORSD=',1pE16.6,' WEIGHT=',1pE16.6,' (double torsional)'/ & 'EHBP= ',1pE16.6,' WEIGHT=',1pE16.6, & ' (SS bridges & dist. cnstr.)'/ +#ifdef FOURBODY & 'ECORR4=',1pE16.6,' WEIGHT=',1pE16.6,' (multi-body)'/ & 'ECORR5=',1pE16.6,' WEIGHT=',1pE16.6,' (multi-body)'/ & 'ECORR6=',1pE16.6,' WEIGHT=',1pE16.6,' (multi-body)'/ +#endif & '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)'/ +#ifdef FOURBODY & 'ETURN6=',1pE16.6,' WEIGHT=',1pE16.6,' (turns, 6th order)'/ +#endif & 'ESCCOR=',1pE16.6,' WEIGHT=',1pE16.6,' (backbone-rotamer corr)'/ & 'EDIHC= ',1pE16.6,' (virtual-bond dihedral angle restraints)'/ & 'ETHETC=',1pE16.6,' (virtual-bond angle restraints)'/ @@ -1361,9 +1374,16 @@ C Bartek write (iout,10) evdw,wsc,evdw2,wscp,ees,welec, & estr,wbond,ebe,wang, & escloc,wscloc,etors,wtor,etors_d,wtor_d,ehpb,wstrain, +#ifdef FOURBODY & ecorr,wcorr, - & ecorr5,wcorr5,ecorr6,wcorr6,eel_loc,wel_loc,eello_turn3,wturn3, - & eello_turn4,wturn4,eello_turn6,wturn6,esccor,wsccor,edihcnstr, + & ecorr5,wcorr5,ecorr6,wcorr6, +#endif + & eel_loc,wel_loc,eello_turn3,wturn3, + & eello_turn4,wturn4, +#ifdef FOURBODY + & eello_turn6,wturn6, +#endif + & esccor,wsccor,edihcnstr, & ethetacnstr,ebr*nss,Uconst,wumb,eliptran,wliptran,Eafmforc, & etube,wtube,esaxs,wsaxs,ehomology_constr, & edfadis,wdfa_dist,edfator,wdfa_tor,edfanei,wdfa_nei, @@ -1380,13 +1400,17 @@ C Bartek & 'ETORSD=',1pE16.6,' WEIGHT=',1pE16.6,' (double torsional)'/ & 'EHBP= ',1pE16.6,' WEIGHT=',1pE16.6, & ' (SS bridges & dist. restr.)'/ +#ifdef FOURBODY & 'ECORR4=',1pE16.6,' WEIGHT=',1pE16.6,' (multi-body)'/ & 'ECORR5=',1pE16.6,' WEIGHT=',1pE16.6,' (multi-body)'/ & 'ECORR6=',1pE16.6,' WEIGHT=',1pE16.6,' (multi-body)'/ +#endif & '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)'/ +#ifdef FOURBODY & 'ETURN6=',1pE16.6,' WEIGHT=',1pE16.6,' (turns, 6th order)'/ +#endif & 'ESCCOR=',1pE16.6,' WEIGHT=',1pE16.6,' (backbone-rotamer corr)'/ & 'EDIHC= ',1pE16.6,' (virtual-bond dihedral angle restraints)'/ & 'ETHETC=',1pE16.6,' (virtual-bond angle restraints)'/ @@ -1425,7 +1449,10 @@ C include 'COMMON.SBRIDGE' include 'COMMON.NAMES' include 'COMMON.IOUNITS' +#ifdef FOURBODY include 'COMMON.CONTACTS' + include 'COMMON.CONTMAT' +#endif double precision gg(3) double precision evdw,evdwij integer i,j,k,itypi,itypj,itypi1,num_conti,iint @@ -1491,6 +1518,7 @@ cgrad gvdwc(l,k)=gvdwc(l,k)+gg(l) cgrad enddo cgrad enddo C +#ifdef FOURBODY C 12/1/95, revised on 5/20/97 C C Calculate the contact function. The ith column of the array JCONT will @@ -1546,10 +1574,13 @@ cd write (iout,'(2i3,3f10.5)') cd & i,j,(gacont(kk,num_conti,i),kk=1,3) endif endif +#endif enddo ! j enddo ! iint C Change 12/1/95 +#ifdef FOURBODY num_cont(i)=num_conti +#endif enddo ! i do i=1,nct do j=1,3 @@ -2548,7 +2579,7 @@ C include 'COMMON.SBRIDGE' include 'COMMON.NAMES' include 'COMMON.IOUNITS' - include 'COMMON.CONTACTS' +c include 'COMMON.CONTACTS' dimension gg(3) cd print *,'Entering Esoft_sphere nnt=',nnt,' nct=',nct evdw=0.0D0 @@ -2622,7 +2653,7 @@ C include 'COMMON.CHAIN' include 'COMMON.DERIV' include 'COMMON.INTERACT' - include 'COMMON.CONTACTS' +c include 'COMMON.CONTACTS' include 'COMMON.TORSION' include 'COMMON.VECTORS' include 'COMMON.FFIELD' @@ -2946,7 +2977,7 @@ C-------------------------------------------------------------------------- include 'COMMON.CHAIN' include 'COMMON.DERIV' include 'COMMON.INTERACT' - include 'COMMON.CONTACTS' + include 'COMMON.CORRMAT' include 'COMMON.TORSION' include 'COMMON.VECTORS' include 'COMMON.FFIELD' @@ -3197,6 +3228,7 @@ c & EE(1,2,iti),EE(2,2,i) 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) +#ifdef FOURBODY 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)) @@ -3205,6 +3237,7 @@ c & eug(2,2,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 +#endif else do k=1,2 Ub2(k,i-2)=0.0d0 @@ -3249,6 +3282,7 @@ c mu(k,i-2)=Ub2(k,i-2) cd write (iout,*) 'mu1',mu1(:,i-2) cd write (iout,*) 'mu2',mu2(:,i-2) cd write (iout,*) 'mu',i-2,mu(:,i-2) +#ifdef FOURBODY if (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or.wcorr6.gt.0.0d0) & then call matmat2(CC(1,1,i-1),Ugder(1,1,i-2),CUgder(1,1,i-2)) @@ -3267,7 +3301,9 @@ C Vectors and matrices dependent on a single virtual-bond dihedral. call matmat2(EUg(1,1,i-2),DD(1,1,i-1),EUgD(1,1,i-2)) call matmat2(EUgder(1,1,i-2),DD(1,1,i-1),EUgDder(1,1,i-2)) endif +#endif enddo +#ifdef FOURBODY 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) @@ -3284,6 +3320,7 @@ c do i=max0(ivec_start,2),ivec_end call matmat2(auxmat(1,1),EUg(1,1,i),Ug2DtEUgder(1,1,1,i)) enddo endif +#endif #if defined(MPI) && defined(PARMAT) #ifdef DEBUG c if (fg_rank.eq.0) then @@ -3352,6 +3389,7 @@ c & " ivec_count",(ivec_count(i),i=0,nfgtasks-1) call MPI_Allgatherv(sintab2(ivec_start),ivec_count(fg_rank1), & MPI_DOUBLE_PRECISION,sintab2(1),ivec_count(0),ivec_displ(0), & MPI_DOUBLE_PRECISION,FG_COMM1,IERR) +#ifdef FOURBODY if (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0) & then call MPI_Allgatherv(Ctobr(1,ivec_start),ivec_count(fg_rank1), @@ -3427,6 +3465,7 @@ c & " ivec_count",(ivec_count(i),i=0,nfgtasks-1) & MPI_MAT2,Ug2DtEUgder(1,1,1,1),ivec_count(0),ivec_displ(0), & MPI_MAT2,FG_COMM1,IERR) endif +#endif #else c Passes matrix info through the ring isend=fg_rank1 @@ -3471,6 +3510,7 @@ c call flush(iout) & iprev,6600+irecv,FG_COMM,status,IERR) c write (iout,*) "Gather PRECOMP12" c call flush(iout) +#ifdef FOURBODY if (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0) & then call MPI_SENDRECV(ug2db1t(1,ivec_displ(isend)+1),1, @@ -3490,6 +3530,7 @@ c call flush(iout) & Ug2DtEUgder(1,1,1,ivec_displ(irecv)+1),1, & MPI_PRECOMP23(lenrecv), & iprev,9900+irecv,FG_COMM,status,IERR) +#endif c write (iout,*) "Gather PRECOMP23" c call flush(iout) endif @@ -3565,7 +3606,11 @@ C include 'COMMON.CHAIN' include 'COMMON.DERIV' include 'COMMON.INTERACT' +#ifdef FOURBODY include 'COMMON.CONTACTS' + include 'COMMON.CONTMAT' +#endif + include 'COMMON.CORRMAT' include 'COMMON.TORSION' include 'COMMON.VECTORS' include 'COMMON.FFIELD' @@ -3638,9 +3683,11 @@ cd enddo eello_turn3=0.0d0 eello_turn4=0.0d0 ind=0 +#ifdef FOURBODY do i=1,nres num_cont_hb(i)=0 enddo +#endif cd print '(a)','Enter EELEC' cd write (iout,*) 'iatel_s=',iatel_s,' iatel_e=',iatel_e do i=1,nres @@ -3690,7 +3737,9 @@ c end if num_conti=0 call eelecij(i,i+2,ees,evdw1,eel_loc) if (wturn3.gt.0.0d0) call eturn3(i,eello_turn3) +#ifdef FOURBODY num_cont_hb(i)=num_conti +#endif enddo do i=iturn4_start,iturn4_end if (i.lt.1) cycle @@ -3746,12 +3795,16 @@ c endif zmedi=mod(zmedi,boxzsize) if (zmedi.lt.0) zmedi=zmedi+boxzsize +#ifdef FOURBODY num_conti=num_cont_hb(i) +#endif 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) +#ifdef FOURBODY num_cont_hb(i)=num_conti +#endif enddo ! i C Loop over all neighbouring boxes C do xshift=-1,1 @@ -3818,7 +3871,9 @@ c go to 166 c endif c write (iout,*) 'i',i,' ielstart',ielstart(i),' ielend',ielend(i) +#ifdef FOURBODY num_conti=num_cont_hb(i) +#endif C I TU KURWA do j=ielstart(i),ielend(i) C do j=16,17 @@ -3834,7 +3889,9 @@ c & .or.itype(j-1).eq.ntyp1 &) cycle call eelecij(i,j,ees,evdw1,eel_loc) enddo ! j +#ifdef FOURBODY num_cont_hb(i)=num_conti +#endif enddo ! i C enddo ! zshift C enddo ! yshift @@ -3865,7 +3922,11 @@ C------------------------------------------------------------------------------- include 'COMMON.CHAIN' include 'COMMON.DERIV' include 'COMMON.INTERACT' +#ifdef FOURBODY include 'COMMON.CONTACTS' + include 'COMMON.CONTMAT' +#endif + include 'COMMON.CORRMAT' include 'COMMON.TORSION' include 'COMMON.VECTORS' include 'COMMON.FFIELD' @@ -4655,6 +4716,7 @@ C Remaining derivatives of eello 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 +#ifdef FOURBODY if (wcorr+wcorr4+wcorr5+wcorr6.gt.0.0d0 & .and. num_conti.le.maxconts) then c write (iout,*) i,j," entered corr" @@ -4845,6 +4907,7 @@ cdiag enddo endif ! num_conti.le.maxconts endif ! fcont.gt.0 endif ! j.gt.i+1 +#endif if (wturn3.gt.0.0d0 .or. wturn4.gt.0.0d0) then do k=1,4 do l=1,3 @@ -4877,7 +4940,7 @@ C Third- and fourth-order contributions from turns include 'COMMON.CHAIN' include 'COMMON.DERIV' include 'COMMON.INTERACT' - include 'COMMON.CONTACTS' + include 'COMMON.CORRMAT' include 'COMMON.TORSION' include 'COMMON.VECTORS' include 'COMMON.FFIELD' @@ -5060,7 +5123,7 @@ C Third- and fourth-order contributions from turns include 'COMMON.CHAIN' include 'COMMON.DERIV' include 'COMMON.INTERACT' - include 'COMMON.CONTACTS' + include 'COMMON.CORRMAT' include 'COMMON.TORSION' include 'COMMON.VECTORS' include 'COMMON.FFIELD' @@ -8726,6 +8789,7 @@ c write (iout,*) "EBACK_SC_COR",i,v1ij*cosphi+v2ij*sinphi,intertyp return end +#ifdef FOURBODY c---------------------------------------------------------------------------- subroutine multibody(ecorr) C This subroutine calculates multi-body contributions to energy following @@ -8738,6 +8802,8 @@ C contribution equal to sqrt(eps(i,j)*eps(i+1,j+1)) is added. include 'COMMON.DERIV' include 'COMMON.INTERACT' include 'COMMON.CONTACTS' + include 'COMMON.CONTMAT' + include 'COMMON.CORRMAT' double precision gx(3),gx1(3) logical lprn @@ -8792,6 +8858,8 @@ c------------------------------------------------------------------------------ include 'COMMON.DERIV' include 'COMMON.INTERACT' include 'COMMON.CONTACTS' + include 'COMMON.CONTMAT' + include 'COMMON.CORRMAT' include 'COMMON.SHIELD' double precision gx(3),gx1(3) logical lprn @@ -8846,6 +8914,8 @@ C This subroutine calculates multi-body contributions to hydrogen-bonding include 'COMMON.DERIV' include 'COMMON.INTERACT' include 'COMMON.CONTACTS' + include 'COMMON.CONTMAT' + include 'COMMON.CORRMAT' include 'COMMON.CONTROL' include 'COMMON.LOCAL' double precision gx(3),gx1(3),time00 @@ -9139,6 +9209,8 @@ c------------------------------------------------------------------------------ parameter (max_cont=maxconts) parameter (max_dim=26) include "COMMON.CONTACTS" + include 'COMMON.CONTMAT' + include 'COMMON.CORRMAT' double precision zapas(max_dim,maxconts,max_fg_procs), & zapas_recv(max_dim,maxconts,max_fg_procs) common /przechowalnia/ zapas @@ -9210,6 +9282,8 @@ C This subroutine calculates multi-body contributions to hydrogen-bonding include 'COMMON.LOCAL' include 'COMMON.INTERACT' include 'COMMON.CONTACTS' + include 'COMMON.CONTMAT' + include 'COMMON.CORRMAT' include 'COMMON.CHAIN' include 'COMMON.CONTROL' include 'COMMON.SHIELD' @@ -9580,6 +9654,8 @@ c------------------------------------------------------------------------------ parameter (max_cont=maxconts) parameter (max_dim=70) include "COMMON.CONTACTS" + include 'COMMON.CONTMAT' + include 'COMMON.CORRMAT' double precision zapas(max_dim,maxconts,max_fg_procs), & zapas_recv(max_dim,maxconts,max_fg_procs) common /przechowalnia/ zapas @@ -9633,6 +9709,8 @@ c------------------------------------------------------------------------------ include 'COMMON.DERIV' include 'COMMON.INTERACT' include 'COMMON.CONTACTS' + include 'COMMON.CONTMAT' + include 'COMMON.CORRMAT' include 'COMMON.SHIELD' include 'COMMON.CONTROL' double precision gx(3),gx1(3) @@ -9808,6 +9886,8 @@ C--------------------------------------------------------------------------- include 'COMMON.DERIV' include 'COMMON.INTERACT' include 'COMMON.CONTACTS' + include 'COMMON.CONTMAT' + include 'COMMON.CORRMAT' include 'COMMON.TORSION' include 'COMMON.VAR' include 'COMMON.GEO' @@ -9873,6 +9953,8 @@ C include 'COMMON.DERIV' include 'COMMON.INTERACT' include 'COMMON.CONTACTS' + include 'COMMON.CONTMAT' + include 'COMMON.CORRMAT' include 'COMMON.TORSION' include 'COMMON.VAR' include 'COMMON.GEO' @@ -10259,6 +10341,8 @@ C--------------------------------------------------------------------------- include 'COMMON.DERIV' include 'COMMON.INTERACT' include 'COMMON.CONTACTS' + include 'COMMON.CONTMAT' + include 'COMMON.CORRMAT' include 'COMMON.TORSION' include 'COMMON.VAR' include 'COMMON.GEO' @@ -10380,6 +10464,8 @@ C--------------------------------------------------------------------------- include 'COMMON.DERIV' include 'COMMON.INTERACT' include 'COMMON.CONTACTS' + include 'COMMON.CONTMAT' + include 'COMMON.CORRMAT' include 'COMMON.TORSION' include 'COMMON.VAR' include 'COMMON.GEO' @@ -10784,6 +10870,8 @@ c-------------------------------------------------------------------------- include 'COMMON.DERIV' include 'COMMON.INTERACT' include 'COMMON.CONTACTS' + include 'COMMON.CONTMAT' + include 'COMMON.CORRMAT' include 'COMMON.TORSION' include 'COMMON.VAR' include 'COMMON.GEO' @@ -10924,6 +11012,8 @@ c-------------------------------------------------------------------------- include 'COMMON.DERIV' include 'COMMON.INTERACT' include 'COMMON.CONTACTS' + include 'COMMON.CONTMAT' + include 'COMMON.CORRMAT' include 'COMMON.TORSION' include 'COMMON.VAR' include 'COMMON.GEO' @@ -11028,6 +11118,8 @@ c---------------------------------------------------------------------------- include 'COMMON.DERIV' include 'COMMON.INTERACT' include 'COMMON.CONTACTS' + include 'COMMON.CONTMAT' + include 'COMMON.CORRMAT' include 'COMMON.TORSION' include 'COMMON.VAR' include 'COMMON.GEO' @@ -11213,6 +11305,8 @@ c---------------------------------------------------------------------------- include 'COMMON.DERIV' include 'COMMON.INTERACT' include 'COMMON.CONTACTS' + include 'COMMON.CONTMAT' + include 'COMMON.CORRMAT' include 'COMMON.TORSION' include 'COMMON.VAR' include 'COMMON.GEO' @@ -11328,6 +11422,8 @@ c---------------------------------------------------------------------------- include 'COMMON.DERIV' include 'COMMON.INTERACT' include 'COMMON.CONTACTS' + include 'COMMON.CONTMAT' + include 'COMMON.CORRMAT' include 'COMMON.TORSION' include 'COMMON.VAR' include 'COMMON.GEO' @@ -11572,6 +11668,8 @@ c---------------------------------------------------------------------------- include 'COMMON.DERIV' include 'COMMON.INTERACT' include 'COMMON.CONTACTS' + include 'COMMON.CONTMAT' + include 'COMMON.CORRMAT' include 'COMMON.TORSION' include 'COMMON.VAR' include 'COMMON.GEO' @@ -11890,8 +11988,8 @@ cd write (2,*) 'ekont',ekont cd write (2,*) 'eel_turn6',ekont*eel_turn6 return end - C----------------------------------------------------------------------------- +#endif double precision function scalar(u,v) !DIR$ INLINEALWAYS scalar #ifndef OSF