wham debug on for NARES

[unres4.git] / source / unres / energy.F90

diff --git a/source/unres/energy.F90 b/source/unres/energy.F90
index 094c724..45dd795 100644 (file)
--- a/source/unres/energy.F90
+++ b/source/unres/energy.F90
@@ -854,7 +854,7 @@
       epeppho=0.0
       endif
 !      call ecatcat(ecationcation)
-!      print *,"after ebend", ebe_nucl
+      print *,"after ebend", ebe_nucl
 #ifdef TIMING
       time_enecalc=time_enecalc+MPI_Wtime()-time00
 #endif
@@ -2724,7 +2724,7 @@
       integer :: i,iti1,iti,k,l
       real(kind=8) :: sin1,cos1,sin2,cos2,dwacos2,dwasin2,cost1,sint1,&
        sint1sq,sint1cub,sint1cost1,b1k,b2k,aux
-!       print *,"in set matrices"
+       print *,"in set matrices"
 !
 ! Compute the virtual-bond-torsional-angle dependent quantities needed
 ! to calculate the el-loc multibody terms of various order.
@@ -2839,10 +2839,16 @@
 #endif
 #else
         if (i.gt. nnt+2 .and. i.lt.nct+2) then
+         write(iout,*) "i,",molnum(i)
+         print *, "i,",molnum(i),i,itype(i-2,1)
+        if (molnum(i).eq.1) then
           iti = itype2loc(itype(i-2,1))
         else
           iti=nloctyp
         endif
+        else
+          iti=nloctyp
+        endif
 !c        write (iout,*) "i",i-1," itype",itype(i-2)," iti",iti
 !c        if (i.gt. iatel_s+1 .and. i.lt.iatel_e+4) then
         if (i.gt. nnt+1 .and. i.lt.nct+1) then
@@ -2850,7 +2856,7 @@
         else
           iti1=nloctyp
         endif
-!        print *,i,iti
+        print *,i,iti
         b1(1,i-2)=b(3,iti)
         b1(2,i-2)=b(5,iti)
         b2(1,i-2)=b(2,iti)
@@ -3015,7 +3021,7 @@
 !        if (i.gt. iatel_s+1 .and. i.lt.iatel_e+4) then
         if (i.gt. nnt+1 .and. i.lt.nct+1) then
           if (itype(i-1,1).eq.0) then
-           iti1=ntortyp+1
+           iti1=nloctyp
           elseif (itype(i-1,1).le.ntyp) then
             iti1 = itype2loc(itype(i-1,1))
           else
@@ -14735,7 +14741,7 @@
 #endif
 !        print *, "before set matrices"
         call set_matrices
-!        print *,"after set martices"
+        print *,"after set martices"
 #ifdef TIMING
         time_mat=time_mat+MPI_Wtime()-time01
 #endif