X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fcluster%2Fwham%2Fsrc-M%2Fenergy_p_new.F;h=f78e2e9efaf87d905cbac5d7a77e26af0ab24f2b;hb=29c2a95f7c3afbc83690ae6148c805a3572dc3fd;hp=2c663fb729e074ddb5016e93237697e0a062d686;hpb=52342cb3e029ddabcd7e0c8565ac46b849884a7b;p=unres.git diff --git a/source/cluster/wham/src-M/energy_p_new.F b/source/cluster/wham/src-M/energy_p_new.F index 2c663fb..f78e2e9 100644 --- a/source/cluster/wham/src-M/energy_p_new.F +++ b/source/cluster/wham/src-M/energy_p_new.F @@ -67,7 +67,7 @@ cd print *,'EHPB exitted succesfully.' C C Calculate the virtual-bond-angle energy. C - call ebend(ebe) + call ebend(ebe,ethetacnstr) cd print *,'Bend energy finished.' C C Calculate the SC local energy. @@ -111,7 +111,7 @@ c write (iout,*) "ft(6)",fact(6)," evdw",evdw," evdw_t",evdw_t & +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 + & +wbond*estr+wsccor*fact(1)*esccor+ethetacnstr #else etot=wsc*(evdw+fact(6)*evdw_t)+wscp*evdw2 & +welec*fact(1)*(ees+evdw1) @@ -120,7 +120,7 @@ c write (iout,*) "ft(6)",fact(6)," evdw",evdw," evdw_t",evdw_t & +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 + & +wbond*estr+wsccor*fact(1)*esccor+ethetacnstr #endif energia(0)=etot energia(1)=evdw @@ -154,6 +154,7 @@ c write (iout,*) "ft(6)",fact(6)," evdw",evdw," evdw_t",evdw_t energia(19)=esccor energia(20)=edihcnstr energia(21)=evdw_t + energia(24)=ethetacnstr c detecting NaNQ #ifdef ISNAN #ifdef AIX @@ -270,6 +271,7 @@ C------------------------------------------------------------------------ esccor=energia(19) edihcnstr=energia(20) estr=energia(18) + ethetacnstr=energia(24) #ifdef SPLITELE write (iout,10) evdw,wsc,evdw2,wscp,ees,welec*fact(1),evdw1, & wvdwpp, @@ -278,7 +280,7 @@ C------------------------------------------------------------------------ & 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,ebr*nss,etot + & esccor,wsccor*fact(1),edihcnstr,ethetacnstr,ebr*nss,etot 10 format (/'Virtual-chain energies:'// & 'EVDW= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-SC)'/ & 'EVDW2= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-p)'/ @@ -300,6 +302,7 @@ C------------------------------------------------------------------------ & 'ETURN6=',1pE16.6,' WEIGHT=',1pD16.6,' (turns, 6th order)'/ & 'ESCCOR=',1pE16.6,' WEIGHT=',1pD16.6,' (backbone-rotamer corr)'/ & 'EDIHC= ',1pE16.6,' (dihedral angle constraints)'/ + & 'ETHETC= ',1pE16.6,' (valence angle constraints)'/ & 'ESS= ',1pE16.6,' (disulfide-bridge intrinsic energy)'/ & 'ETOT= ',1pE16.6,' (total)') #else @@ -309,7 +312,7 @@ C------------------------------------------------------------------------ & 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*fact(1),wsccor, - & edihcnstr,ebr*nss,etot + & edihcnstr,ethetacnstr,ebr*nss,etot 10 format (/'Virtual-chain energies:'// & 'EVDW= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-SC)'/ & 'EVDW2= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-p)'/ @@ -330,6 +333,7 @@ C------------------------------------------------------------------------ & 'ETURN6=',1pE16.6,' WEIGHT=',1pD16.6,' (turns, 6th order)'/ & 'ESCCOR=',1pE16.6,' WEIGHT=',1pD16.6,' (backbone-rotamer corr)'/ & 'EDIHC= ',1pE16.6,' (dihedral angle constraints)'/ + & 'ETHETC= ',1pE16.6,' (valence angle constraints)'/ & 'ESS= ',1pE16.6,' (disulfide-bridge intrinsic energy)'/ & 'ETOT= ',1pE16.6,' (total)') #endif @@ -769,7 +773,7 @@ C common /srutu/icall integer icant external icant - logical energy_dec /.false./ + logical energy_dec /.true./ c print *,'Entering EGB nnt=',nnt,' nct=',nct,' expon=',expon evdw=0.0D0 evdw_t=0.0d0 @@ -2909,6 +2913,7 @@ C include 'COMMON.DERIV' include 'COMMON.VAR' include 'COMMON.INTERACT' + include 'COMMON.CONTROL' dimension ggg(3) ehpb=0.0D0 cd print *,'edis: nhpb=',nhpb,' fbr=',fbr @@ -2929,11 +2934,42 @@ C iii and jjj point to the residues for which the distance is assigned. endif C 24/11/03 AL: SS bridges handled separately because of introducing a specific C distance and angle dependent SS bond potential. - if (ii.gt.nres .and. iabs(itype(iii)).eq.1 .and. - & iabs(itype(jjj)).eq.1) then +C if (ii.gt.nres .and. iabs(itype(iii)).eq.1 .and. +C & iabs(itype(jjj)).eq.1) then +C call ssbond_ene(iii,jjj,eij) +C ehpb=ehpb+2*eij +C else + if (.not.dyn_ss .and. i.le.nss) then + 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 - else + endif !ii.gt.neres + else if (ii.gt.nres .and. jj.gt.nres) then +c Restraints from contact prediction + dd=dist(ii,jj) + if (constr_dist.eq.11) then +C ehpb=ehpb+fordepth(i)**4.0d0 +C & *rlornmr1(dd,dhpb(i),dhpb1(i),forcon(i)) + 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 +C write (iout,'(a6,2i5,3f8.3)') "edisl",ii,jj, +C & ehpb,fordepth(i),dd +C print *,"TUTU" +C write(iout,*) ehpb,"atu?" +C ehpb,"tu?" +C fac=fordepth(i)**4.0d0 +C & *rlornmr1prim(dd,dhpb(i),dhpb1(i),forcon(i))/dd + else !constr_dist.eq.11 + if (dhpb1(i).gt.0.0d0) then + ehpb=ehpb+2*forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i)) + fac=forcon(i)*gnmr1prim(dd,dhpb(i),dhpb1(i))/dd +c write (iout,*) "beta nmr", +c & dd,2*forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i)) + else !dhpb(i).gt.0.00 + C Calculate the distance between the two points and its difference from the C target distance. dd=dist(ii,jj) @@ -2946,6 +2982,8 @@ C C Evaluate gradient. C fac=waga*rdis/dd + endif !dhpb(i).gt.0 + endif cd print *,'i=',i,' ii=',ii,' jj=',jj,' dhpb=',dhpb(i),' dd=',dd, cd & ' waga=',waga,' fac=',fac do j=1,3 @@ -2960,6 +2998,53 @@ C Cartesian gradient in the SC vectors (ghpbx). ghpbx(j,jjj)=ghpbx(j,jjj)+ggg(j) enddo endif + else !ii.gt.nres +C write(iout,*) "before" + dd=dist(ii,jj) +C write(iout,*) "after",dd + if (constr_dist.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 +C ehpb=ehpb+fordepth(i)**4*rlornmr1(dd,dhpb(i),dhpb1(i)) +C fac=fordepth(i)**4*rlornmr1prim(dd,dhpb(i),dhpb1(i))/dd +C print *,ehpb,"tu?" +C write(iout,*) ehpb,"btu?", +C & dd,dhpb(i),dhpb1(i),fordepth(i),forcon(i) +C write (iout,'(a6,2i5,3f8.3)') "edisl",ii,jj, +C & ehpb,fordepth(i),dd + else + if (dhpb1(i).gt.0.0d0) then + ehpb=ehpb+2*forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i)) + fac=forcon(i)*gnmr1prim(dd,dhpb(i),dhpb1(i))/dd +c write (iout,*) "alph nmr", +c & dd,2*forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i)) + else + rdis=dd-dhpb(i) +C Get the force constant corresponding to this distance. + waga=forcon(i) +C Calculate the contribution to energy. + ehpb=ehpb+waga*rdis*rdis +c write (iout,*) "alpha reg",dd,waga*rdis*rdis +C +C Evaluate gradient. +C + fac=waga*rdis/dd + endif + endif + 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) + ghpbx(j,jjj)=ghpbx(j,jjj)+ggg(j) + enddo + endif do j=iii,jjj-1 do k=1,3 ghpbc(k,j)=ghpbc(k,j)+ggg(k) @@ -2967,7 +3052,7 @@ C Cartesian gradient in the SC vectors (ghpbx). enddo endif enddo - ehpb=0.5D0*ehpb + if (constr_dist.ne.11) ehpb=0.5D0*ehpb return end C-------------------------------------------------------------------------- @@ -3149,7 +3234,7 @@ c & AKSC(j,iti),abond0(j,iti),u(j),j=1,nbi) end #ifdef CRYST_THETA C-------------------------------------------------------------------------- - subroutine ebend(etheta) + 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. @@ -3166,6 +3251,7 @@ C 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 @@ -3284,6 +3370,34 @@ c & rad2deg*phii,rad2deg*phii1,ethetai c 1215 continue enddo C Ufff.... We've done all this!!! +C now constrains + 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 return end C--------------------------------------------------------------------------- @@ -3396,7 +3510,7 @@ C "Thank you" to MAPLE (probably spared one day of hand-differentiation). end #else C-------------------------------------------------------------------------- - subroutine ebend(etheta) + 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. @@ -3416,6 +3530,7 @@ C 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), @@ -3596,6 +3711,34 @@ c call flush(iout) c gloc(nphi+i-2,icg)=wang*dethetai gloc(nphi+i-2,icg)=gloc(nphi+i-2,icg)+wang*dethetai enddo +C now constrains + 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 return end #endif @@ -4361,12 +4504,12 @@ c write (iout,*) 'i=',i,' gloc=',gloc(i-3,icg) difi=phii-phi0(i) if (difi.gt.drange(i)) then difi=difi-drange(i) - edihcnstr=edihcnstr+0.25d0*ftors*difi**4 - gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3 + 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*difi**4 - gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3 + edihcnstr=edihcnstr+0.25d0*ftors(i)*difi**4 + gloc(itori-3,icg)=gloc(itori-3,icg)+ftors(i)*difi**3 endif ! write (iout,'(2i5,2f8.3,2e14.5)') i,itori,rad2deg*phii, ! & rad2deg*difi,0.25d0*ftors*difi**4,gloc(itori-3,icg) @@ -4454,14 +4597,14 @@ c write (iout,*) 'i=',i,' gloc=',gloc(i-3,icg) edihi=0.0d0 if (difi.gt.drange(i)) then difi=difi-drange(i) - edihcnstr=edihcnstr+0.25d0*ftors*difi**4 - gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3 - edihi=0.25d0*ftors*difi**4 + edihcnstr=edihcnstr+0.25d0*ftors(i)*difi**4 + gloc(itori-3,icg)=gloc(itori-3,icg)+ftors(i)*difi**3 + edihi=0.25d0*ftors(i)*difi**4 else if (difi.lt.-drange(i)) then difi=difi+drange(i) - edihcnstr=edihcnstr+0.25d0*ftors*difi**4 - gloc(itori-3,icg)=gloc(itori-3,icg)+ftors*difi**3 - edihi=0.25d0*ftors*difi**4 + edihcnstr=edihcnstr+0.25d0*ftors(i)*difi**4 + gloc(itori-3,icg)=gloc(itori-3,icg)+ftors(i)*difi**3 + edihi=0.25d0*ftors(i)*difi**4 else difi=0.0d0 endif