Merge branch 'devel' into UCGM

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

diff --git a/source/unres/control.F90 b/source/unres/control.F90
index 9b5f441..38ac803 100644 (file)
--- a/source/unres/control.F90
+++ b/source/unres/control.F90
@@ -588,24 +588,24 @@
        iatsc_s,iatsc_e,i+1,jj-1,nint_gr(i),istart(i,1),iend(i,1),*12)
             ii=nint_gr(i)+1
             call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,&
-       iatsc_s,iatsc_e,jj+1,nct,nint_gr(i),istart(i,ii),iend(i,ii),*12)
+       iatsc_s,iatsc_e,jj+1,nct_molec(1),nint_gr(i),istart(i,ii),iend(i,ii),*12)
 #else
             nint_gr(i)=2
             istart(i,1)=i+1
             iend(i,1)=jj-1
             istart(i,2)=jj+1
-            iend(i,2)=nct
+            iend(i,2)=nct_molec(1)
 #endif
           endif
         else
 #ifdef MPI
           call int_partition(ind_scint,my_sc_inds,my_sc_inde,i,&
-          iatsc_s,iatsc_e,i+1,nct,nint_gr(i),istart(i,1),iend(i,1),*12)
+          iatsc_s,iatsc_e,i+1,nct_molec(1),nint_gr(i),istart(i,1),iend(i,1),*12)
 #else
           nint_gr(i)=1
           istart(i,1)=i+1
-          iend(i,1)=nct
-          ind_scint=ind_scint+nct-i
+          iend(i,1)=nct_molec(1)
+          ind_scint=ind_scint+nct_molec(1)-i
 #endif
         endif
 #ifdef MPI
@@ -648,16 +648,16 @@
       iatel_e=0
       ind_eleint=0
       ind_eleint_old=0
-      if (itype(nres_molec(1),1).eq.ntyp_molec(1)) then
+      if (itype(nres_molec(1),1).eq.ntyp1_molec(1)) then
       nct_molec(1)=nres_molec(1)-1
       else
       nct_molec(1)=nres_molec(1)
       endif
-
+!       print *,"nct",nct,nct_molec(1),itype(nres_molec(1),1),ntyp_molec(1)
       do i=nnt,nct_molec(1)-3
         ijunk=0
         call int_partition(ind_eleint,my_ele_inds,my_ele_inde,i,&
-          iatel_s,iatel_e,i+ispp,nct-1,ijunk,ielstart(i),ielend(i),*13)
+          iatel_s,iatel_e,i+ispp,nct_molec(1)-1,ijunk,ielstart(i),ielend(i),*13)
       enddo ! i 
    13 continue
       if (iatel_s.eq.0) iatel_s=1
@@ -674,7 +674,7 @@
         ijunk=0
         call int_partition(ind_eleint_vdw,my_ele_inds_vdw,&
           my_ele_inde_vdw,i,&
-          iatel_s_vdw,iatel_e_vdw,i+2,nct-1,ijunk,ielstart_vdw(i),&
+          iatel_s_vdw,iatel_e_vdw,i+2,nct_molec(1)-1,ijunk,ielstart_vdw(i),&
           ielend_vdw(i),*15)
 !        write (iout,*) i," ielstart_vdw",ielstart_vdw(i),
 !     &   " ielend_vdw",ielend_vdw(i)
@@ -721,7 +721,7 @@
         if (i.lt.nnt+iscp) then
 !d        write (iout,*) 'i.le.nnt+iscp'
           call int_partition(ind_scpint,my_scp_inds,my_scp_inde,i,&
-            iatscp_s,iatscp_e,i+iscp,nct,nscp_gr(i),iscpstart(i,1),&
+            iatscp_s,iatscp_e,i+iscp,nct_molec(1),nscp_gr(i),iscpstart(i,1),&
             iscpend(i,1),*14)
         else if (i.gt.nct-iscp) then
 !d        write (iout,*) 'i.gt.nct-iscp'
@@ -734,7 +734,7 @@
            iscpend(i,1),*14)
           ii=nscp_gr(i)+1
           call int_partition(ind_scpint,my_scp_inds,my_scp_inde,i,&
-            iatscp_s,iatscp_e,i+iscp,nct,nscp_gr(i),iscpstart(i,ii),&
+            iatscp_s,iatscp_e,i+iscp,nct_molec(1),nscp_gr(i),iscpstart(i,ii),&
             iscpend(i,ii),*14)
         endif
       enddo ! i
@@ -796,10 +796,11 @@
       iphid_end=iturn4_end+2
       iturn4_start=iturn4_start-1
       iturn4_end=iturn4_end-1
-      print *,"TUTUTU",nres_molec(1),nres
-      call int_bounds(nres-2,ibond_start,ibond_end) 
+!      print *,"TUTUTU",nres_molec(1),nres
+      call int_bounds(nres_molec(1)-2,ibond_start,ibond_end) 
       ibond_start=ibond_start+1
       ibond_end=ibond_end+1
+      print *,ibond_start,ibond_end
       call int_bounds(nct_molec(1)-nnt,ibondp_start,ibondp_end) 
       ibondp_start=ibondp_start+nnt
       ibondp_end=ibondp_end+nnt