X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fwham%2Fsrc-M%2Fwham_calc1.F;h=1632a6f370c68bee54bc9bead31b9af71077ce85;hb=855057911aaa7d3d083c300f4a9b1e7323f5d7da;hp=718bca47eac6809370faf5fc3c20391a4bbbeb55;hpb=7006db11d703450fb82ce20cfc53f74614334362;p=unres.git diff --git a/source/wham/src-M/wham_calc1.F b/source/wham/src-M/wham_calc1.F index 718bca4..1632a6f 100644 --- a/source/wham/src-M/wham_calc1.F +++ b/source/wham/src-M/wham_calc1.F @@ -88,7 +88,7 @@ c parameter (MaxHdim=200000) double precision etot,evdw,evdw_t,evdw2,ees,evdw1,ebe,etors, & escloc,ehpb,ecorr,ecorr5,ecorr6,eello_turn4,eello_turn3, & eturn6,eel_loc,edihcnstr,etors_d,estr,evdw2_14,esccor, - & ehomology_constr + & ehomology_constr,esaxs integer ind_point(maxpoint),upindE,indE @@ -238,13 +238,13 @@ c write (9,'(3i5,f10.5)') i,(iparm,potE(i,iparm),iparm=1,nParmSet) do iparm=1,nParmSet #ifdef DEBUG write (iout,'(2i5,21f8.2)') i,iparm, - & (enetb(k,i,iparm),k=1,22) + & (enetb(k,i,iparm),k=1,26) #endif call restore_parm(iparm) #ifdef DEBUG write (iout,*) wsc,wscp,welec,wvdwpp,wang,wtor,wscloc, & wcorr,wcorr5,wcorr6,wturn4,wturn3,wturn6,wel_loc, - & wtor_d,wsccor,wbond + & wtor_d,wsccor,wbond,wsaxs #endif do ib=1,nT_h(iparm) if (rescale_mode.eq.1) then @@ -324,10 +324,11 @@ c write (iout,*) 1.0d0/(beta_h(ib,iparm)*1.987D-3),ft esccor=enetb(19,i,iparm) edihcnstr=enetb(20,i,iparm) ehomology_constr=enetb(22,i,iparm) + esaxs=enetb(26,i,iparm) #ifdef DEBUG write (iout,'(3i5,6f5.2,14f12.3)') i,ib,iparm,(ft(l),l=1,6), & evdw+evdw_t,evdw2,ees,evdw1,ecorr,eel_loc,estr,ebe,escloc, - & etors,etors_d,eello_turn3,eello_turn4,esccor + & etors,etors_d,eello_turn3,eello_turn4,esccor,esaxs #endif #ifdef SPLITELE @@ -339,7 +340,7 @@ c write (iout,*) 1.0d0/(beta_h(ib,iparm)*1.987D-3),ft & +ft(2)*wturn3*eello_turn3 & +ft(5)*wturn6*eturn6+ft(2)*wel_loc*eel_loc & +edihcnstr+ft(2)*wtor_d*etors_d+ft(1)*wsccor*esccor - & +wbond*estr + & +wbond*estr+wsaxs*esaxs #else etot=wsc*(evdw+ft(6)*evdw_t)+wscp*evdw2 & +ft(1)*welec*(ees+evdw1) @@ -349,7 +350,7 @@ c write (iout,*) 1.0d0/(beta_h(ib,iparm)*1.987D-3),ft & +ft(2)*wturn3*eello_turn3 & +ft(5)*wturn6*eturn6+ft(2)*wel_loc*eel_loc+edihcnstr & +ft(2)*wtor_d*etors_d+ft(1)*wsccor*esccor - & +wbond*estr + & +wbond*estr+wsaxs*esaxs #endif #ifdef DEBUG write (iout,*) i,iparm,1.0d0/(beta_h(ib,iparm)*1.987D-3), @@ -603,13 +604,13 @@ c write (9,'(3i5,f10.5)') i,(iparm,potE(i,iparm),iparm=1,nParmSet) do iparm=1,nParmSet #ifdef DEBUG write (iout,'(2i5,21f8.2)') i,iparm, - & (enetb(k,i,iparm),k=1,22) + & (enetb(k,i,iparm),k=1,26) #endif call restore_parm(iparm) #ifdef DEBUG write (iout,*) wsc,wscp,welec,wvdwpp,wang,wtor,wscloc, & wcorr,wcorr5,wcorr6,wturn4,wturn3,wturn6,wel_loc, - & wtor_d,wsccor,wbond + & wtor_d,wsccor,wbond,wsaxs #endif do ib=1,nT_h(iparm) if (rescale_mode.eq.1) then @@ -689,6 +690,7 @@ c write (iout,*) 1.0d0/(beta_h(ib,iparm)*1.987D-3),ft esccor=enetb(19,i,iparm) edihcnstr=enetb(20,i,iparm) ehomology_constr=enetb(22,i,iparm) + esaxs=enetb(26,i,iparm) #ifdef SPLITELE etot=wsc*(evdw+ft(6)*evdw_t)+wscp*evdw2+ft(1)*welec*ees & +wvdwpp*evdw1 @@ -698,7 +700,7 @@ c write (iout,*) 1.0d0/(beta_h(ib,iparm)*1.987D-3),ft & +ft(2)*wturn3*eello_turn3 & +ft(5)*wturn6*eturn6+ft(2)*wel_loc*eel_loc & +edihcnstr+ft(2)*wtor_d*etors_d+ft(1)*wsccor*esccor - & +wbond*estr+ehomology_constr + & +wbond*estr+ehomology_constr+wsaxs*esaxs #else etot=wsc*(evdw+ft(6)*evdw_t)+wscp*evdw2 & +ft(1)*welec*(ees+evdw1) @@ -708,7 +710,7 @@ c write (iout,*) 1.0d0/(beta_h(ib,iparm)*1.987D-3),ft & +ft(2)*wturn3*eello_turn3 & +ft(5)*wturn6*eturn6+ft(2)*wel_loc*eel_loc+edihcnstr & +ft(2)*wtor_d*etors_d+ft(1)*wsccor*esccor - & +wbond*estr+ehomology_constr + & +wbond*estr+ehomology_constr+wsaxs*esaxs #endif etot=etot-entfac(i)/beta_h(ib,iparm) @@ -932,6 +934,7 @@ c write (iout,'(2i5,20f8.2)') t,t,(enetb(k,t,iparm),k=1,18) esccor=enetb(19,t,iparm) edihcnstr=enetb(20,t,iparm) ehomology_constr=enetb(22,t,iparm) + esaxs=enetb(26,t,iparm) if (homol_nset.gt.1) & ehomology_constr=waga_homology(ihset)*ehomology_constr do k=0,nGridT @@ -1053,7 +1056,7 @@ c write (iout,*) "ftbis",ftbis & +ft(2)*wturn3*eello_turn3 & +ft(5)*wturn6*eturn6+ft(2)*wel_loc*eel_loc & +edihcnstr+ft(2)*wtor_d*etors_d+ft(1)*wsccor*esccor - & +wbond*estr+ehomology_constr + & +wbond*estr+ehomology_constr+wsaxs*esaxs eprim=ftprim(6)*evdw_t+ftprim(1)*welec*ees & +ftprim(1)*wtor*etors+ & ftprim(3)*wcorr*ecorr+ftprim(4)*wcorr5*ecorr5+ @@ -1076,7 +1079,7 @@ c write (iout,*) "ftbis",ftbis & +ft(2)*wturn3*eello_turn3 & +ft(5)*wturn6*eturn6+ft(2)*wel_loc*eel_loc+edihcnstr & +ft(2)*wtor_d*etors_d+ft(1)*wsccor*esccor - & +wbond*estr+ehomology_constr + & +wbond*estr+ehomology_constr+wsaxs*esaxs eprim=ftprim(6)*evdw_t+ftprim(1)*welec*(ees+evdw1) & +ftprim(1)*wtor*etors+ & ftprim(3)*wcorr*ecorr+ftprim(4)*wcorr5*ecorr5+ @@ -1401,9 +1404,16 @@ c write (iout,*) "ftbis",ftbis write (iout,*) write (34,'(f7.1,2f15.5,$)') startGridT+i*delta_T, & sumW(i,iparm),sumE(i,iparm) - write (34,'(f10.5,$)') (sumQ(j,i,iparm),j=1,nQ+2) - write (34,'(e15.5,$)') sumEsq(i,iparm)-sumEbis(i,iparm), - & (sumQsq(j,i,iparm),j=1,nQ+2),(sumEQ(j,i,iparm),j=1,nQ+2) + do j=1,nQ+2 + write (34,'(f10.5,$)') sumQ(j,i,iparm) + enddo + write (34,'(e15.5,$)') sumEsq(i,iparm)-sumEbis(i,iparm) + do j=1,nQ+2 + write (34,'(e15.5,$)') sumQsq(j,i,iparm) + enddo + do j=1,nQ+2 + write (34,'(e15.5,$)') sumEQ(j,i,iparm) + enddo write (34,*) call flush(34) enddo