distance constraint energy calculation in wham

[unres4.git] / source / wham / conform_compar.F90

diff --git a/source/wham/conform_compar.F90 b/source/wham/conform_compar.F90
index 88c6df9..1720af2 100644 (file)
--- a/source/wham/conform_compar.F90
+++ b/source/wham/conform_compar.F90
@@ -491,6 +491,7 @@
         longest=0
         ll = 0
         do j=nbeg,nend
+            write (iout,*) "ishif1",ishif1,j
 !          deltang = pinorm(phi(j)-phi_ref(j+ishif1))
           deltang=spherang(phi_ref(j+ishif1),theta_ref(j-1+ishif1),&
             theta_ref(j+ishif1),phi(j),theta(j-1),theta(j))
@@ -708,8 +709,10 @@
         if (lprn) write (iout,*) "angles"
         longest=0
         ll = 0
-        do j=nbeg,nend
+        do j=nbeg,nend-ishifc
+           if (j.gt.nres) cycle
 !          deltang = pinorm(phi(j)-phi_ref(j+ishifc))
+           write (iout,*) "i=",j," nn",nn," ishifc",ishifc
           deltang=spherang(phi_ref(j+ishifc),theta_ref(j-1+ishifc),&
             theta_ref(j+ishifc),phi(j),theta(j-1),theta(j))
           if (dabs(deltang).gt.diffang_max) then
@@ -994,9 +997,10 @@
       if (lprint) then
         write (iout,'(a)') 'Contact map:'
         do i=1,ncont
-          mnum=molnum(i)
+          
           i1=icont(1,i)
           i2=icont(2,i)
+!          mnum=molnum(i1)
           it1=itype(i1,1)
           it2=itype(i2,1)
           if (mnum.eq.0) mnum=1
@@ -1567,7 +1571,7 @@
         write (iout,*)
         write (iout,*) 'Electrostatic contacts after pruning: '
         do i=1,ncont
-          mnum=molnum(i)
+!          mnum=molnum(i)
           i1=icont(1,i)
           i2=icont(2,i)
             mnum=molnum(i1)