X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fcluster%2Fwham%2Fsrc%2Fenergy_p_new.F;h=1c4ef0c15873a16a03b99bd7f2e9610cec1d0a0b;hb=34d3ad3987785642be58fb2f26557d3314215577;hp=ee0081161e2b5de3954ebe14b6d81bef1be8ba25;hpb=f690e8b70bab14132839afebf080d4a28363b226;p=unres.git diff --git a/source/cluster/wham/src/energy_p_new.F b/source/cluster/wham/src/energy_p_new.F index ee00811..1c4ef0c 100644 --- a/source/cluster/wham/src/energy_p_new.F +++ b/source/cluster/wham/src/energy_p_new.F @@ -107,7 +107,7 @@ C #ifdef SPLITELE etot=wsc*evdw+wscp*evdw2+welec*fact(1)*ees+wvdwpp*evdw1 & +wang*ebe+wtor*fact(1)*etors+wscloc*escloc - & +wstrain*ehpb+nss*ebr+wcorr*fact(3)*ecorr+wcorr5*fact(4)*ecorr5 + & +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 @@ -115,7 +115,7 @@ C #else etot=wsc*evdw+wscp*evdw2+welec*fact(1)*(ees+evdw1) & +wang*ebe+wtor*fact(1)*etors+wscloc*escloc - & +wstrain*ehpb+nss*ebr+wcorr*fact(3)*ecorr+wcorr5*fact(4)*ecorr5 + & +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 @@ -152,6 +152,7 @@ C energia(18)=estr energia(19)=esccor energia(20)=edihcnstr +cc if (dyn_ss) call dyn_set_nss c detecting NaNQ i=0 #ifdef WINPGI @@ -218,7 +219,7 @@ cd write (iout,*) i,g_corr5_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)+ + & +wel_loc*fact(2)*gel_loc_loc(i) & +wsccor*fact(1)*gsccor_loc(i) enddo endif @@ -723,6 +724,7 @@ c include "DIMENSIONS.COMPAR" include 'COMMON.INTERACT' include 'COMMON.IOUNITS' include 'COMMON.CALC' + include 'COMMON.SBRIDGE' logical lprn common /srutu/icall integer icant @@ -748,6 +750,12 @@ 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 if (energy_dec) write (iout,'(a6,2i5,0pf7.3,a3)') +c & 'evdw',i,j,evdwij,' ss' + ELSE ind=ind+1 itypj=itype(j) dscj_inv=vbld_inv(j+nres) @@ -830,6 +838,7 @@ C Calculate the radial part of the gradient C Calculate angular part of the gradient. call sc_grad endif + ENDIF ! SSBOND enddo ! j enddo ! iint enddo ! i @@ -854,6 +863,7 @@ c include "DIMENSIONS.COMPAR" include 'COMMON.INTERACT' include 'COMMON.IOUNITS' include 'COMMON.CALC' + include 'COMMON.SBRIDGE' common /srutu/ icall logical lprn integer icant @@ -879,6 +889,13 @@ C Calculate SC interaction energy. C do iint=1,nint_gr(i) do j=istart(i,iint),iend(i,iint) +C in case of diagnostics write (iout,*) "TU SZUKAJ",i,j,dyn_ss_mask(i),dyn_ss_mask(j) + IF (dyn_ss_mask(i).and.dyn_ss_mask(j)) THEN + call dyn_ssbond_ene(i,j,evdwij) + evdw=evdw+evdwij +c if (energy_dec) write (iout,'(a6,2i5,0pf7.3,a3)') +c & 'evdw',i,j,evdwij,' ss' + ELSE ind=ind+1 itypj=itype(j) dscj_inv=vbld_inv(j+nres) @@ -961,6 +978,7 @@ C Calculate the radial part of the gradient C Calculate angular part of the gradient. call sc_grad endif + ENDIF ! dyn_ss enddo ! j enddo ! iint enddo ! i @@ -2800,17 +2818,10 @@ C include 'COMMON.VAR' include 'COMMON.INTERACT' include 'COMMON.IOUNITS' - include 'COMMON.NAMES' dimension ggg(3) ehpb=0.0D0 cd write(iout,*)'edis: nhpb=',nhpb,' fbr=',fbr cd write(iout,*)'link_start=',link_start,' link_end=',link_end -#ifdef DEBUG - do i=1,nres - write (iout,'(a4,2x,i4,3f10.5,5x,3f10.5)') restyp(itype(i)),i, - & (c(j,i),j=1,3),(c(j,i+nres),j=1,3) - enddo -#endif if (link_end.eq.0) return do i=link_start,link_end C If ihpb(i) and jhpb(i) > NRES, this is a SC-SC distance, otherwise a @@ -2825,26 +2836,25 @@ C iii and jjj point to the residues for which the distance is assigned. iii=ii jjj=jj endif -#ifdef DEBUG - write (iout,*) "i",i," ii",ii," iii",iii," jj",jj," jjj",jjj, - & dhpb(i),dhpb1(i),forcon(i) -#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. + if (.not.dyn_ss .and. i.le.nss) then +C 15/02/13 CC dynamic SSbond - additional check if (ii.gt.nres .and. itype(iii).eq.1 .and. itype(jjj).eq.1) then call ssbond_ene(iii,jjj,eij) ehpb=ehpb+2*eij cd write (iout,*) "eij",eij + endif else if (ii.gt.nres .and. jj.gt.nres) then c Restraints from contact prediction dd=dist(ii,jj) 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 -#ifdef DEBUG - write (iout,*) "beta nmr", - & dd,2*forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i)) -#endif +c write (iout,*) "beta nmr", +c & dd,2*forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i)) else dd=dist(ii,jj) rdis=dd-dhpb(i) @@ -2852,9 +2862,7 @@ C Get the force constant corresponding to this distance. waga=forcon(i) C Calculate the contribution to energy. ehpb=ehpb+waga*rdis*rdis -#ifdef DEBUG - write (iout,*) "beta reg",dd,waga*rdis*rdis -#endif +c write (iout,*) "beta reg",dd,waga*rdis*rdis C C Evaluate gradient. C @@ -2878,19 +2886,15 @@ C target distance. 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 -#ifdef DEBUG - write (iout,*) "alph nmr", - & dd,2*forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i)) -#endif +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 -#ifdef DEBUG - write (iout,*) "alpha reg",dd,waga*rdis*rdis -#endif +c write (iout,*) "alpha reg",dd,waga*rdis*rdis C C Evaluate gradient. C @@ -2974,7 +2978,7 @@ C deltat12=om2-om1+2.0d0 cosphi=om12-om1*om2 eij=akcm*deltad*deltad+akth*(deltat1*deltat1+deltat2*deltat2) - & +akct*deltad*deltat12 + & +akct*deltad*deltat12+ebr & +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, @@ -3351,6 +3355,8 @@ C etheta=0.0D0 c write (iout,*) "ithetyp",(ithetyp(i),i=1,ntyp1) do i=ithet_start,ithet_end + if ((itype(i-1).eq.ntyp1).or.(itype(i-2).eq.ntyp1).or. + &(itype(i).eq.ntyp1)) cycle dethetai=0.0d0 dephii=0.0d0 dephii1=0.0d0 @@ -3360,7 +3366,7 @@ c write (iout,*) "ithetyp",(ithetyp(i),i=1,ntyp1) coskt(k)=dcos(k*theti2) sinkt(k)=dsin(k*theti2) enddo - if (i.gt.3) then + if (i.gt.3 .and. itype(max0(i-3,1)).ne.ntyp1) then #ifdef OSF phii=phi(i) if (phii.ne.phii) phii=150.0 @@ -3374,13 +3380,13 @@ c write (iout,*) "ithetyp",(ithetyp(i),i=1,ntyp1) enddo else phii=0.0d0 - ityp1=nthetyp+1 + ityp1=ithetyp(itype(i-2)) do k=1,nsingle cosph1(k)=0.0d0 sinph1(k)=0.0d0 enddo endif - if (i.lt.nres) then + if (i.lt.nres .and. itype(i+1).ne.ntyp1) then #ifdef OSF phii1=phi(i+1) if (phii1.ne.phii1) phii1=150.0 @@ -3395,7 +3401,7 @@ c write (iout,*) "ithetyp",(ithetyp(i),i=1,ntyp1) enddo else phii1=0.0d0 - ityp3=nthetyp+1 + ityp3=ithetyp(itype(i)) do k=1,nsingle cosph2(k)=0.0d0 sinph2(k)=0.0d0 @@ -4505,6 +4511,9 @@ c 3 = SC...Ca...Ca...SCi cosphi=dcos(j*tauangle(intertyp,i)) sinphi=dsin(j*tauangle(intertyp,i)) esccor=esccor+v1ij*cosphi+v2ij*sinphi +#ifdef DEBUG + esccor_ii=esccor_ii+v1ij*cosphi+v2ij*sinphi +#endif gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi) enddo gloc_sc(intertyp,i-3,icg)=gloc_sc(intertyp,i-3,icg)+wsccor*gloci @@ -4886,6 +4895,7 @@ C This subroutine calculates multi-body contributions to hydrogen-bonding C Set lprn=.true. for debugging lprn=.false. eturn6=0.0d0 + ecorr6=0.0d0 #ifdef MPL n_corr=0 n_corr1=0 @@ -5062,10 +5072,10 @@ cd write(2,*)'wcorr6',wcorr6,' wturn6',wturn6 cd write(2,*)'ijkl',i,j,i+1,j1 if (wcorr6.gt.0.0d0 .and. (j.ne.i+4 .or. j1.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,j,i+1,j1,jj,kk) -cd write (iout,*) 'ecorr',ecorr,' ecorr5=',ecorr5, -cd & 'ecorr6=',ecorr6 +c write (iout,*) '******ecorr6: i,j,i+1,j1',i,j,i+1,j1 +c ecorr6=ecorr6+eello6(i,j,i+1,j1,jj,kk) +c write (iout,*) 'ecorr',ecorr,' ecorr5=',ecorr5, +c & 'ecorr6=',ecorr6, wcorr6 cd write (iout,'(4e15.5)') sred_geom, cd & dabs(eello4(i,j,i+1,j1,jj,kk)), cd & dabs(eello5(i,j,i+1,j1,jj,kk)), @@ -6388,7 +6398,7 @@ c---------------------------------------------------------------------------- include 'COMMON.GEO' logical swap double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2), - & auxvec1(2),auxvec2(1),auxmat1(2,2) + & auxvec1(2),auxvec2(2),auxmat1(2,2) logical lprn common /kutas/ lprn CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC