corrections to changes form nostromo

[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 8943347..f40a993 100644 (file)
--- a/source/unres/src_MD/energy_p_new_barrier.F
+++ b/source/unres/src_MD/energy_p_new_barrier.F
@@ -263,7 +263,7 @@ cd    print *,'nterm=',nterm
        edihcnstr=0
       endif
 
-      if (constr_homology.ge.1) then
+      if (constr_homology.ge.1.and.waga_homology(iset).ne.0d0) then
         call e_modeller(ehomology_constr)
 c        print *,'iset=',iset,'me=',me,ehomology_constr,
 c     &  'Processor',fg_rank,' CG group',kolor,
@@ -822,7 +822,7 @@ c      enddo
 #endif
         enddo
       enddo 
-      if (constr_homology.gt.0) then
+      if (constr_homology.gt.0.and.waga_homology(iset).ne.0d0) then
         do i=1,nct
           do j=1,3
             gradc(j,i,icg)=gradc(j,i,icg)+duscdiff(j,i)
@@ -4584,6 +4584,8 @@ c
       do i=ibondp_start,ibondp_end
         diff = vbld(i)-vbldp0
 c        write (iout,*) i,vbld(i),vbldp0,diff,AKP*diff*diff
+        if (energy_dec)    write (iout,'(a7,i5,4f7.3)') 
+     &     "estr bb",i,vbld(i),vbldp0,diff,AKP*diff*diff
         estr=estr+diff*diff
         do j=1,3
           gradb(j,i-1)=AKP*diff*dc(j,i-1)/vbld(i)
@@ -4602,6 +4604,9 @@ c
             diff=vbld(i+nres)-vbldsc0(1,iti)
 c            write (iout,*) i,iti,vbld(i+nres),vbldsc0(1,iti),diff,
 c     &      AKSC(1,iti),AKSC(1,iti)*diff*diff
+            if (energy_dec)  write (iout,*) 
+     &      "estr sc",i,iti,vbld(i+nres),vbldsc0(1,iti),diff,
+     &      AKSC(1,iti),AKSC(1,iti)*diff*diff
             estr=estr+0.5d0*AKSC(1,iti)*diff*diff
             do j=1,3
               gradbx(j,i)=AKSC(1,iti)*diff*dc(j,i+nres)/vbld(i+nres)
@@ -6020,7 +6025,7 @@ c
 c
 
 
-      do i=1,19
+      do i=1,max_template
         distancek(i)=9999999.9
       enddo