X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;ds=sidebyside;f=source%2Fwham%2Fsrc%2Fwham_calc1.F;h=ce5de230423b57da17f79d3b5a10a1a1747d1399;hb=aa037b39c46474f358b050551261d7c5ac3d2357;hp=ec46232f3bb8ac1b0162c222e23862ef3b097d3f;hpb=357148eb01c1ea7e5cfd362d34f1e1ab61c8f2a8;p=unres.git

diff --git a/source/wham/src/wham_calc1.F b/source/wham/src/wham_calc1.F
index ec46232..ce5de23 100644
--- a/source/wham/src/wham_calc1.F
+++ b/source/wham/src/wham_calc1.F
@@ -313,7 +313,7 @@ c              write (iout,*) 1.0d0/(beta_h(ib,iparm)*1.987D-3),ft
             edfanei=enetb(25,i,iparm)
             edfabet=enetb(26,i,iparm)
 #ifdef DEBUG
-            write (iout,'(3i5,6f5.2,14f12.3)') i,ib,iparm,(ft(l),l=1,6),
+            write (iout,'(3i5,6f5.2,16f12.3)') 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,
      &       ehomology_constr,edfadis,edfator,edfanei,edfabet
@@ -328,7 +328,7 @@ 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+wdfa_dist*edfadis
+     &      +wbond*estr+wdfa_dist*edfadis
      &      +wdfa_tor*edfator+wdfa_nei*edfanei+wdfa_beta*edfabet
 #else
             etot=wsc*(evdw+ft(6)*evdw_t)+wscp*evdw2
@@ -339,7 +339,7 @@ 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+wdfa_dist*edfadis
+     &      +wbond*estr+wdfa_dist*edfadis
      &      +wdfa_tor*edfator+wdfa_nei*edfanei+wdfa_beta*edfabet
 #endif
 #ifdef DEBUG
@@ -356,6 +356,24 @@ c              write (iout,*) 1.0d0/(beta_h(ib,iparm)*1.987D-3),ft
             call enerprint(energia(0),fT)
             endif
 #endif
+#ifdef DEBUG
+            write (iout,*) "homol_nset",homol_nset,nR(ib,iparm)
+#endif
+            if (homol_nset.gt.1) then
+
+            do kk=1,nR(ib,iparm)
+              Econstr=waga_homology(kk)*ehomology_constr
+              v(i,kk,ib,iparm)=
+     &          -beta_h(ib,iparm)*(etot+Econstr)
+#ifdef DEBUG
+              write (iout,'(4i5,4e15.5)') i,kk,ib,iparm,
+     &         etot,Econstr,v(i,kk,ib,iparm)
+#endif
+            enddo ! kk
+
+            else
+
+            etot=etot+ehomology_constr
             do kk=1,nR(ib,iparm)
               Econstr=0.0d0
               do j=1,nQ
@@ -370,6 +388,8 @@ c              write (iout,*) 1.0d0/(beta_h(ib,iparm)*1.987D-3),ft
      &         etot,v(i,kk,ib,iparm)
 #endif
             enddo ! kk
+
+            endif
           enddo   ! ib
         enddo     ! iparm
       enddo       ! i
@@ -674,12 +694,15 @@ c              write (iout,*) 1.0d0/(beta_h(ib,iparm)*1.987D-3),ft
             estr=enetb(18,i,iparm)
             esccor=enetb(19,i,iparm)
             edihcnstr=enetb(20,i,iparm)
+            ehomology_constr=enetb(22,i,iparm)
+            if (homol_nset.gt.1) 
+     &       ehomology_constr=waga_homology(ihset)*ehomology_constr
             edfadis=enetb(23,i,iparm)
             edfator=enetb(24,i,iparm)
             edfanei=enetb(25,i,iparm)
             edfabet=enetb(26,i,iparm)
 #ifdef DEBUG
-            write (iout,'(3i5,6f5.2,14f12.3)') i,ib,iparm,(ft(l),l=1,6),
+            write (iout,'(3i5,6f5.2,17f12.3)') 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,edihcnstr,
      &       ehomology_constr+wdfa_dist*edfadis+wdfa_tor*edfator+
@@ -709,12 +732,16 @@ c              write (iout,*) 1.0d0/(beta_h(ib,iparm)*1.987D-3),ft
      &      +wbond*estr+ehomology_constr+wdfa_dist*edfadis
      &      +wdfa_tor*edfator+wdfa_nei*edfanei+wdfa_beta*edfabet
 #endif
-c            write (iout,*) "i",i," ib",ib,
-c     &      " temp",1.0d0/(1.987d-3*beta_h(ib,iparm))," etot",etot,
-c     &      " entfac",entfac(i)
+#ifdef DEBUG
+            write (iout,*) "i",i," ib",ib,
+     &      " temp",1.0d0/(1.987d-3*beta_h(ib,iparm))," etot",etot,
+     &      " entfac",entfac(i)," ecorr",etot-entfac(i)/beta_h(ib,iparm)
             etot=etot-entfac(i)/beta_h(ib,iparm)
+#endif
             if(etot.lt.potEmin_all(ib,iparm)) potEmin_all(ib,iparm)=etot
-c            write (iout,*) "efree",etot," potEmin",potEmin_all(ib,iparm)
+#ifdef DEBUG
+            write (iout,*) "efree",etot," potEmin",potEmin_all(ib,iparm)
+#endif
           enddo   ! ib
         enddo     ! iparm
       enddo       ! i
@@ -928,6 +955,12 @@ c      write (iout,*) "me1",me1," scount",scount(me1)
           esccor=enetb(19,t,iparm)
           edihcnstr=enetb(20,t,iparm)
           ehomology_constr=enetb(22,t,iparm)
+          if (homol_nset.gt.1)
+     &       ehomology_constr=waga_homology(ihset)*ehomology_constr
+          edfadis=enetb(23,t,iparm)
+          edfator=enetb(24,t,iparm)
+          edfanei=enetb(25,t,iparm)
+          edfabet=enetb(26,t,iparm)
           do k=0,nGridT
             betaT=startGridT+k*delta_T
             temper=betaT
@@ -1076,6 +1109,11 @@ c            write (iout,*) ib," PotEmin",potEmin
 #endif
             weight=dexp(-betaT*(etot-potEmin)+entfac(t))
 #ifdef DEBUG
+            write (iout,'(3i5,6f5.2,17f12.3)') 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,edihcnstr,
+     &       ehomology_constr+wdfa_dist*edfadis+wdfa_tor*edfator+
+     &       wdfa_nei*edfanei+wdfa_beta*edfabet
             write (iout,*) "iparm",iparm," t",t," temper",temper,
      &        " etot",etot," entfac",entfac(t),
      &        " efree",etot-entfac(t)/betaT," potEmin",potEmin,