X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fcluster%2Fwham%2Fsrc-M%2Fenergy_p_new.F;h=f2325c6215c0297d79b0af950486ba325303031c;hb=ce23246258bf50c33a76d6b2685ff2a3f76f896d;hp=642cd29008d30ad956d2de75cc2f384a06c623e0;hpb=b2f7e526886daf6e40d636d508f914044f965a8d;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 642cd29..f2325c6 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 +773,8 @@ C common /srutu/icall integer icant external icant - logical energy_dec /.true./ + integer xshift,yshift,zshift + logical energy_dec /.false./ c print *,'Entering EGB nnt=',nnt,' nct=',nct,' expon=',expon evdw=0.0D0 evdw_t=0.0d0 @@ -783,6 +788,12 @@ c if (icall.gt.0) lprn=.true. xi=c(1,nres+i) yi=c(2,nres+i) zi=c(3,nres+i) + 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 dxi=dc_norm(1,nres+i) dyi=dc_norm(2,nres+i) dzi=dc_norm(3,nres+i) @@ -848,15 +859,55 @@ 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 + xj=c(1,nres+j) + yj=c(2,nres+j) + zj=c(3,nres+j) + 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 + 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.0.0d0) cycle C Calculate angle-dependent terms of energy and contributions to their C derivatives. call sc_angular @@ -879,9 +930,9 @@ c--------------------------------------------------------------- eps3der=evdwij*eps2rt evdwij=evdwij*eps2rt*eps3rt if (bb(itypi,itypj).gt.0) then - evdw=evdw+evdwij + evdw=evdw+evdwij*sss else - evdw_t=evdw_t+evdwij + evdw_t=evdw_t+evdwij*sss endif ij=icant(itypi,itypj) aux=eps1*eps2rt**2*eps3rt**2 @@ -905,6 +956,7 @@ C Calculate gradient components. 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 @@ -1855,7 +1907,15 @@ cd write (iout,*) 'iatel_s=',iatel_s,' iatel_e=',iatel_e gcorr_loc(i)=0.0d0 enddo do i=iatel_s,iatel_e - if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1) cycle + if (i.eq.1) cycle +C if (itype(i).eq.ntyp1.or. itype(i+1).eq.ntyp1 +C & .or. itype(i+2).eq.ntyp1) cycle +C else + if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1 + & .or. itype(i+2).eq.ntyp1 + & .or. itype(i-1).eq.ntyp1 + &) cycle +C endif if (itel(i).eq.0) goto 1215 dxi=dc(1,i) dyi=dc(2,i) @@ -1866,10 +1926,25 @@ cd write (iout,*) 'iatel_s=',iatel_s,' iatel_e=',iatel_e 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 c write (iout,*) 'i',i,' ielstart',ielstart(i),' ielend',ielend(i) do j=ielstart(i),ielend(i) - if (itype(j).eq.ntyp1 .or. itype(j+1).eq.ntyp1) cycle + if (j.eq.1) cycle +C if (itype(j).eq.ntyp1 .or. itype(j+1).eq.Cntyp1 +C & .or.itype(j+2).eq.ntyp1 +C &) cycle +C else + if (itype(j).eq.ntyp1 .or. itype(j+1).eq.ntyp1 + & .or.itype(j+2).eq.ntyp1 + & .or.itype(j-1).eq.ntyp1 + &) cycle +C endif if (itel(j).eq.0) goto 1216 ind=ind+1 iteli=itel(i) @@ -1891,10 +1966,50 @@ C End diagnostics dx_normj=dc_norm(1,j) dy_normj=dc_norm(2,j) dz_normj=dc_norm(3,j) - xj=c(1,j)+0.5D0*dxj-xmedi - yj=c(2,j)+0.5D0*dyj-ymedi - 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 + 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 + rij=xj*xj+yj*yj+zj*zj + sss=sscale(sqrt(rij)) + sssgrad=sscagrad(sqrt(rij)) rrmij=1.0D0/rij rij=dsqrt(rij) rmij=1.0D0/rij @@ -1918,7 +2033,7 @@ c write (iout,*) "i",i,iteli," j",j,itelj," eesij",eesij C 12/26/95 - for the evaluation of multi-body H-bonding interactions ees0ij=4.0D0+fac*fac-3.0D0*(cosb*cosb+cosg*cosg) ees=ees+eesij - evdw1=evdw1+evdwij + 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, @@ -1927,7 +2042,7 @@ C C Calculate contributions to the Cartesian gradient. C #ifdef SPLITELE - facvdw=-6*rrmij*(ev1+evdwij) + facvdw=-6*rrmij*(ev1+evdwij)*sss facel=-3*rrmij*(el1+eesij) fac1=fac erij(1)=xj*rmij @@ -1953,9 +2068,18 @@ C gelc(l,k)=gelc(l,k)+ggg(l) enddo enddo - ggg(1)=facvdw*xj - ggg(2)=facvdw*yj - ggg(3)=facvdw*zj +C ggg(1)=facvdw*xj +C ggg(2)=facvdw*yj +C ggg(3)=facvdw*zj + 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 do k=1,3 ghalf=0.5D0*ggg(k) gvdwpp(k,i)=gvdwpp(k,i)+ghalf @@ -1970,7 +2094,7 @@ C enddo enddo #else - facvdw=ev1+evdwij + facvdw=(ev1+evdwij)*sss facel=el1+eesij fac1=fac fac=-3*rrmij*(facvdw+facvdw+facel) @@ -2814,6 +2938,13 @@ c & " iscp",(iscpstart(i,j),iscpend(i,j),j=1,nscp_gr(i)) 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) @@ -2825,26 +2956,72 @@ 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)-xi - yj=c(2,j)-yi - zj=c(3,j)-zi + 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 + evdw2_14=evdw2_14+(e1+e2)*sss endif evdwij=e1+e2 c write (iout,*) i,j,evdwij - evdw2=evdw2+evdwij + 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 + fac=-(evdwij+e1)*rrij*sss + fac=fac+(evdwij)*sssgrad*dsqrt(rrij)/expon ggg(1)=xj*fac ggg(2)=yj*fac ggg(3)=zj*fac @@ -2909,6 +3086,7 @@ 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 +3107,42 @@ 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 +3155,8 @@ 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 +3171,53 @@ 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 +3225,7 @@ 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-------------------------------------------------------------------------- @@ -3078,23 +3336,29 @@ c estr=0.0d0 estr1=0.0d0 do i=nnt+1,nct - if (itype(i-1).eq.ntyp1 .or. itype(i).eq.ntyp1) then - estr1=estr1+gnmr1(vbld(i),-1.0d0,distchainmax) - do j=1,3 - gradb(j,i-1)=gnmr1prim(vbld(i),-1.0d0,distchainmax) - & *dc(j,i-1)/vbld(i) - enddo - if (energy_dec) write(iout,*) - & "estr1",i,gnmr1(vbld(i),-1.0d0,distchainmax) - else + 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 + 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 - endif - +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 @@ -3149,7 +3413,7 @@ 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 +3430,7 @@ 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 @@ -3178,7 +3443,9 @@ 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 - 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) @@ -3194,7 +3461,11 @@ C Zero the energy function and its derivative at 0 or pi. ichir21=isign(1,itype(i)) ichir22=isign(1,itype(i)) endif - if (i.gt.3 .and. itype(i-2).ne.ntyp1) then + 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 @@ -3209,7 +3480,8 @@ c call proc_proc(phii,icrc) y(1)=0.0D0 y(2)=0.0D0 endif - if (i.lt.nres .and. itype(i).ne.ntyp1) then + endif + if (i.lt.nres .and. itype(i+1).ne.ntyp1) then #ifdef OSF phii1=phi(i+1) c icrc=0 @@ -3284,6 +3556,34 @@ 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 +3696,7 @@ 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 +3716,7 @@ 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), @@ -3424,21 +3725,29 @@ C etheta=0.0D0 c write (iout,*) "ithetyp",(ithetyp(i),i=1,ntyp1) do i=ithet_start,ithet_end + if (i.le.2) cycle + if ((itype(i-1).eq.ntyp1).or.itype(i-2).eq.ntyp1 + & .or.itype(i).eq.ntyp1) cycle c if (itype(i-1).eq.ntyp1) 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) -CC Ta zmina jest niewlasciwa 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) @@ -3460,6 +3769,7 @@ c ityp1=nthetyp+1 sinph1(k)=0.0d0 enddo endif + endif if (i.lt.nres .and. itype(i+1).ne.ntyp1) then #ifdef OSF phii1=phi(i+1) @@ -3596,6 +3906,34 @@ 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 +4699,12 @@ 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) @@ -4397,8 +4735,9 @@ C Set lprn=.true. for debugging 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 + 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 if (itel(i-2).eq.0 .or. itel(i-1).eq.0) goto 1215 if (iabs(itype(i)).eq.20) then iblock=2 @@ -4454,14 +4793,14 @@ 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 @@ -4496,8 +4835,10 @@ C Set lprn=.true. for debugging c lprn=.true. etors_d=0.0D0 do i=iphi_start,iphi_end-1 - if (itype(i-2).eq.ntyp1 .or. itype(i-1).eq.ntyp1 - & .or. itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1) cycle + if (i.le.3) 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)) @@ -4753,9 +5094,9 @@ c------------------------------------------------------------------------------ integer dimen1,dimen2,atom,indx double precision buffer(dimen1,dimen2) double precision zapas - common /contacts_hb/ zapas(3,20,maxres,7), - & facont_hb(20,maxres),ees0p(20,maxres),ees0m(20,maxres), - & num_cont_hb(maxres),jcont_hb(20,maxres) + common /contacts_hb/ zapas(3,ntyp,maxres,7), + & facont_hb(ntyp,maxres),ees0p(ntyp,maxres),ees0m(ntyp,maxres), + & num_cont_hb(maxres),jcont_hb(ntyp,maxres) num_kont=buffer(1,indx+26) num_kont_old=num_cont_hb(atom) num_cont_hb(atom)=num_kont+num_kont_old @@ -7512,4 +7853,34 @@ C----------------------------------------------------------------------------- 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-----------------------------------------------------------------------