X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fwham%2Fconform_compar.F90;h=cffdb48583e9eb5cacd47d24b2f43269d1212113;hb=bc23440fbe68672d430f71f22f46b11265f003db;hp=8476646985d84257dbde15a16323ca81484e0d87;hpb=df2469d9ac903d93889867f4e50e9bf6c428c1c6;p=unres4.git

diff --git a/source/wham/conform_compar.F90 b/source/wham/conform_compar.F90
index 8476646..cffdb48 100644
--- a/source/wham/conform_compar.F90
+++ b/source/wham/conform_compar.F90
@@ -25,7 +25,7 @@
 !-----------------------------------------------------------------------------
 ! conf_compar.F
 !-----------------------------------------------------------------------------
-      subroutine conf_compar(jcon,lprn,print_class)
+      subroutine conf_compar(jcon)
 !      implicit real*8 (a-h,o-z)
       use energy_data, only:icont,ncont,nnt,nct,maxcont!,&
 !                      nsccont_frag_ref,isccont_frag_ref
@@ -65,9 +65,14 @@
                  nc_match,ncon_match,iclass_rms,ishifft_rms,ishiff,ishif
       integer :: k,kk,iclass_con,iscor,ik,ishifft_con,idig,iex,im
 !      print *,"Enter conf_compar",jcon
-      call angnorm12(rmsang)
+       lprn=.false.
+       print_class=.false.
+        write (iout,*) "before anything"
+        call flush(iout)
+
+!      call angnorm12(rmsang)
 ! Level 1: check secondary and supersecondary structure
-      call elecont(lprn,ncont,icont,nnt,nct)
+!      call elecont(lprn,ncont,icont,nnt,nct)
       if (lprn) then
         write (iout,*) "elecont finished"
         call flush(iout)
@@ -491,6 +496,7 @@
         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 +714,10 @@
         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 +1002,18 @@
       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
+          if ((it1.eq.0).or.(it2.eq.0)) then 
+          it1=1
+          it2=1
+          endif
+          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 +1072,7 @@
           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
@@ -1429,7 +1444,7 @@
         ymedi=yi+0.5*dyi
         zmedi=zi+0.5*dzi
         do 4 j=i+2,ien-1
-          ind=ind+1
+!          ind=ind+1
           iteli=itel(i)
           itelj=itel(j)
           if (j.eq.i+2 .and. itelj.eq.2) iteli=2
@@ -1565,7 +1580,7 @@
         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)