projects / unres.git / blobdiff
? search:
summary | shortlog | log | commit | commitdiff | tree
raw | inline | side by side
Backup before merge with adasko
[unres.git] / source / unres / src_MD / energy_p_new_barrier.F
diff --git a/source/unres/src_MD/energy_p_new_barrier.F b/source/unres/src_MD/energy_p_new_barrier.F
index 9edadf8..828e16a 100644 (file)
--- a/source/unres/src_MD/energy_p_new_barrier.F
+++ b/source/unres/src_MD/energy_p_new_barrier.F
@@ -131,6 +131,19 @@ C
 C Calculate electrostatic (H-bonding) energy of the main chain.
 C
   107 continue
+      
+C     BARTEK for dfa test!
+      if (wdfa_dist.gt.0) call edfad(edfadis)
+c      print*, 'edfad is finished!', edfadis
+      if (wdfa_tor.gt.0) call edfat(edfator)
+c      print*, 'edfat is finished!', edfator
+      if (wdfa_nei.gt.0) call edfan(edfanei)
+c      print*, 'edfan is finished!', edfanei
+      if (wdfa_beta.gt.0) call edfab(edfabet)
+c      print*, 'edfab is finished!', edfabet
+C      stop
+C     BARTEK
+
 c      print *,"Processor",myrank," computed USCSC"
 #ifdef TIMING
 #ifdef MPI
@@ -324,6 +337,10 @@ C
       energia(21)=esccor
       energia(22)=evdw_p
       energia(23)=evdw_m
+      energia(24)=edfadis
+      energia(25)=edfator
+      energia(26)=edfanei
+      energia(27)=edfabet
 c      print *," Processor",myrank," calls SUM_ENERGY"
       call sum_energy(energia,.true.)
 c      print *," Processor",myrank," left SUM_ENERGY"
@@ -420,6 +437,10 @@ cMS$ATTRIBUTES C ::  proc_proc
       estr=energia(17)
       Uconst=energia(20)
       esccor=energia(21)
+      edfadis=energia(24)
+      edfator=energia(25)
+      edfanei=energia(26)
+      edfabet=energia(27)
 #ifdef SPLITELE
       etot=wsc*evdw+wscp*evdw2+welec*ees+wvdwpp*evdw1
      & +wang*ebe+wtor*etors+wscloc*escloc
@@ -427,6 +448,8 @@ cMS$ATTRIBUTES C ::  proc_proc
      & +wcorr6*ecorr6+wturn4*eello_turn4+wturn3*eello_turn3
      & +wturn6*eturn6+wel_loc*eel_loc+edihcnstr+wtor_d*etors_d
      & +wbond*estr+Uconst+wsccor*esccor
+     & +wdfa_dist*edfadis+wdfa_tor*edfator+wdfa_nei*edfanei
+     & +wdfa_beta*edfabet    
 #else
       etot=wsc*evdw+wscp*evdw2+welec*(ees+evdw1)
      & +wang*ebe+wtor*etors+wscloc*escloc
@@ -434,6 +457,9 @@ cMS$ATTRIBUTES C ::  proc_proc
      & +wcorr6*ecorr6+wturn4*eello_turn4+wturn3*eello_turn3
      & +wturn6*eturn6+wel_loc*eel_loc+edihcnstr+wtor_d*etors_d
      & +wbond*estr+Uconst+wsccor*esccor
+     & +wdfa_dist*edfadis+wdfa_tor*edfator+wdfa_nei*edfanei
+     & +wdfa_beta*edfabet    
+
 #endif
       energia(0)=etot
 c detecting NaNQ
@@ -540,7 +566,12 @@ c      enddo
      &                wcorr5*gradcorr5_long(j,i)+
      &                wcorr6*gradcorr6_long(j,i)+
      &                wturn6*gcorr6_turn_long(j,i)+
-     &                wstrain*ghpbc(j,i)
+     &                wstrain*ghpbc(j,i)+
+     &                wdfa_dist*gdfad(j,i)+
+     &                wdfa_tor*gdfat(j,i)+
+     &                wdfa_nei*gdfan(j,i)+
+     &                wdfa_beta*gdfab(j,i)
+
         enddo
       enddo 
 #else
@@ -554,7 +585,12 @@ c      enddo
      &                wcorr5*gradcorr5_long(j,i)+
      &                wcorr6*gradcorr6_long(j,i)+
      &                wturn6*gcorr6_turn_long(j,i)+
-     &                wstrain*ghpbc(j,i)
+     &                wstrain*ghpbc(j,i)+
+     &                wdfa_dist*gdfad(j,i)+
+     &                wdfa_tor*gdfat(j,i)+
+     &                wdfa_nei*gdfan(j,i)+
+     &                wdfa_beta*gdfab(j,i)
+
         enddo
       enddo 
 #endif
@@ -570,7 +606,13 @@ c      enddo
      &                wcorr5*gradcorr5_long(j,i)+
      &                wcorr6*gradcorr6_long(j,i)+
      &                wturn6*gcorr6_turn_long(j,i)+
-     &                wstrain*ghpbc(j,i)
+     &                wstrain*ghpbc(j,i)+
+     &                wdfa_dist*gdfad(j,i)+
+     &                wdfa_tor*gdfat(j,i)+
+     &                wdfa_nei*gdfan(j,i)+
+     &                wdfa_beta*gdfab(j,i)
+
+
         enddo
       enddo 
 #endif
@@ -756,6 +798,7 @@ c      enddo
      &   +wturn3*gel_loc_turn3(i)
      &   +wturn6*gel_loc_turn6(i)
      &   +wel_loc*gel_loc_loc(i)
+     &   +wsccor*gsccor_loc(i)
       enddo
 #ifdef DEBUG
       write (iout,*) "gloc after adding corr"
@@ -1046,6 +1089,12 @@ C------------------------------------------------------------------------
       estr=energia(17)
       Uconst=energia(20)
       esccor=energia(21)
+C     Bartek
+      edfadis = energia(24)
+      edfator = energia(25)
+      edfanei = energia(26)
+      edfabet = energia(27)
+
 #ifdef SPLITELE
       write (iout,10) evdw,wsc,evdw2,wscp,ees,welec,evdw1,wvdwpp,
      &  estr,wbond,ebe,wang,
@@ -1054,7 +1103,7 @@ C------------------------------------------------------------------------
      &  ecorr5,wcorr5,ecorr6,wcorr6,eel_loc,wel_loc,eello_turn3,wturn3,
      &  eello_turn4,wturn4,eello_turn6,wturn6,esccor,wsccor,
      &  edihcnstr,ebr*nss,
-     &  Uconst,etot
+     &  Uconst,edfadis,edfator,edfanei,edfabet,etot
    10 format (/'Virtual-chain energies:'//
      & 'EVDW=  ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-SC)'/
      & 'EVDW2= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-p)'/
@@ -1078,6 +1127,10 @@ C------------------------------------------------------------------------
      & 'EDIHC= ',1pE16.6,' (dihedral angle constraints)'/
      & 'ESS=   ',1pE16.6,' (disulfide-bridge intrinsic energy)'/
      & 'UCONST= ',1pE16.6,' (Constraint energy)'/ 
+     & 'EDFAD= ',1pE16.6,' (DFA distance energy)'/ 
+     & 'EDFAT= ',1pE16.6,' (DFA torsion energy)'/ 
+     & 'EDFAN= ',1pE16.6,' (DFA NCa energy)'/ 
+     & 'EDFAB= ',1pE16.6,' (DFA Beta energy)'/ 
      & 'ETOT=  ',1pE16.6,' (total)')
 #else
       write (iout,10) evdw,wsc,evdw2,wscp,ees,welec,
@@ -1086,7 +1139,8 @@ C------------------------------------------------------------------------
      &  ecorr,wcorr,
      &  ecorr5,wcorr5,ecorr6,wcorr6,eel_loc,wel_loc,eello_turn3,wturn3,
      &  eello_turn4,wturn4,eello_turn6,wturn6,esccor,wsccro,edihcnstr,
-     &  ebr*nss,Uconst,etot
+     &  ebr*nss,
+     &  Uconst,edfadis,edfator,edfanei,edfabet,etot
    10 format (/'Virtual-chain energies:'//
      & 'EVDW=  ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-SC)'/
      & 'EVDW2= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-p)'/
@@ -1109,6 +1163,10 @@ C------------------------------------------------------------------------
      & 'EDIHC= ',1pE16.6,' (dihedral angle constraints)'/
      & 'ESS=   ',1pE16.6,' (disulfide-bridge intrinsic energy)'/
      & 'UCONST=',1pE16.6,' (Constraint energy)'/ 
+     & 'EDFAD= ',1pE16.6,' (DFA distance energy)'/ 
+     & 'EDFAT= ',1pE16.6,' (DFA torsion energy)'/ 
+     & 'EDFAN= ',1pE16.6,' (DFA NCa energy)'/ 
+     & 'EDFAB= ',1pE16.6,' (DFA Beta energy)'/ 
      & 'ETOT=  ',1pE16.6,' (total)')
 #endif
       return
UNRESPACK 3.x