working gradient for cations

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

diff --git a/source/wham/conform_compar.F90 b/source/wham/conform_compar.F90
index 8476646..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
@@ -994,12 +997,14 @@
       if (lprint) then
         write (iout,'(a)') 'Contact map:'
         do i=1,ncont
-          mnum=molnum(i)
+          
           i1=icont(1,i)
           i2=icont(2,i)
-          it1=itype(i1,molnum(i1))
-          it2=itype(i2,molnum(i2))
-!          print *,"CONTACT",i1,mnum,it1,it2
+!          mnum=molnum(i1)
+          it1=itype(i1,1)
+          it2=itype(i2,1)
+          if (mnum.eq.0) mnum=1
+          print *,"CONTACT",i1,i2,mnum,it1,it2
           write (iout,'(i3,2x,a,i4,2x,a,i4,5f8.3,3f10.5)') &
            i,restyp(it1,mnum),i1,restyp(it2,mnum),i2,cscore(i),&
            sc_cutoff(iabs(it1),iabs(it2)),ddsc(i),ddla(i),ddlb(i),&
@@ -1058,6 +1063,7 @@
           i2=icont(2,i)
           it1=itype(i1,1)
           it2=itype(i2,1)
+          write(iout,*) "test",i1,i2,it1,it2
           write (iout,'(i3,2x,a,i4,2x,a,i4)') &
            i,restyp(it1,mnum),i1,restyp(it2,mnum),i2
         enddo
@@ -1565,7 +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)