X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fcluster%2Fwham%2Fsrc%2Fenergy_p_new.F;h=8ce7e5b082587cebaedc9c5523fb655fab8f62c7;hb=7b2b37b627d4824a841d3b5a018aa59d494b3d2f;hp=8ec2d70bd6be64bcaf757db147d44b82adfaaed6;hpb=88c9804a273df101470add9049bec50351c39fdb;p=unres.git

diff --git a/source/cluster/wham/src/energy_p_new.F b/source/cluster/wham/src/energy_p_new.F
index 8ec2d70..8ce7e5b 100644
--- a/source/cluster/wham/src/energy_p_new.F
+++ b/source/cluster/wham/src/energy_p_new.F
@@ -262,7 +262,7 @@ cd        write (iout,*) i,g_corr5_loc(i)
      &   +wsccor*fact(1)*gsccor_loc(i)
       enddo
       endif
-cd    call enerprint(energia(0),fact)
+c      call enerprint(energia(0),fact)
 cd    call intout
 cd    stop
       return
@@ -3106,7 +3106,7 @@ c
       include 'COMMON.SETUP'
       include 'COMMON.NAMES'
 
-      do i=1,19
+      do i=1,max_template
         distancek(i)=9999999.9
       enddo
 
@@ -3646,9 +3646,12 @@ c
      &              waga_theta*Eval+waga_d*Erot)*waga_homology(iset)
 c     write (iout,*) "ehomology_constr=",ehomology_constr
       endif
-c      write (iout,*) "odleg",odleg," kat",kat," Eval",Eval," Erot",Erot
-c     write (iout,*) "ehomology_constr",ehomology_constr
-c     ehomology_constr=odleg+kat+Uconst_back
+#ifdef DEBUG
+      write (iout,*) "iset",iset," waga_homology",waga_homology(iset)
+      write (iout,*) "odleg",waga_dist,odleg," kat",waga_angle,kat,
+     & " Eval",waga_theta,Eval," Erot",waga_d,Erot
+      write (iout,*) "ehomology_constr",ehomology_constr
+#endif
       return
 
   748 format(a8,f12.3,a6,f12.3,a7,f12.3)
@@ -5163,6 +5166,9 @@ 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
@@ -5175,6 +5181,9 @@ c     &gloc_sc(intertyp,i-3,icg)
      & ,(v2sccor(j,intertyp,itori,itori1),j=1,6)
         gsccor_loc(i-3)=gsccor_loc(i-3)+gloci
        enddo !intertyp
+#ifdef DEBUG
+       write (iout,*) "i",i,(tauangle(j,i),j=1,3),esccor_ii
+#endif
       enddo
 
       return