X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fcontrol.F90;h=413fe236160864f2f5c4d7513250aea4c7f6f6e1;hb=9b36766b4b62536253dcc78a6591c620f27b46fb;hp=24ea5e55749febff5f6b79754ff9a2a47ebcd362;hpb=340832b9074a6903554ccfcf3cac2abf65e09d3a;p=unres4.git

diff --git a/source/unres/control.F90 b/source/unres/control.F90
index 24ea5e5..413fe23 100644
--- a/source/unres/control.F90
+++ b/source/unres/control.F90
@@ -237,11 +237,15 @@
 !      ielep_nucl= 131
       isidep_nucl=132
       iscpp_nucl=133
-
-
+      isidep_scbase=141
+      isidep_pepbase=142
+      isidep_scpho=143
+      isidep_peppho=144
 
       iliptranpar=60
       itube=61
+!     IONS
+      iion=401
 #if defined(WHAM_RUN) || defined(CLUSTER)
 !
 ! setting the mpi variables for WHAM
@@ -696,7 +700,7 @@
         enddo
       enddo
       do i=nnt_molec(2),nct_molec(2)-1
-!        print*, "inloop2",i
+        print*, "inloop2",i
       call int_partition(ind_scint_nucl,my_sc_inds_nucl,my_sc_inde_nucl,i,&
            iatsc_s_nucl,iatsc_e_nucl,i+1,nct_molec(2),nint_gr_nucl(i), &
            istart_nucl(i,1),iend_nucl(i,1),*112)
@@ -717,14 +721,14 @@
         write (iout,'(i3,2(2x,2i3))') &
        i,(istart(i,iint),iend(i,iint),iint=1,nint_gr(i))
       enddo
-      endif
+!      endif
 !      lprint=.false.
       write (iout,'(a)') 'Interaction array2:' 
       do i=iatsc_s_nucl,iatsc_e_nucl
         write (iout,'(i3,2(2x,2i4))') &
        i,(istart_nucl(i,iint),iend_nucl(i,iint),iint=1,nint_gr_nucl(i))
       enddo
-
+      endif
       ispp=4 !?? wham ispp=2
 #ifdef MPI
 ! Now partition the electrostatic-interaction array
@@ -1016,10 +1020,15 @@
       ibond_nucl_start=ibond_nucl_start+nnt_molec(2)-1
       ibond_nucl_end=ibond_nucl_end+nnt_molec(2)-1
       print *,"NUCLibond",ibond_nucl_start,ibond_nucl_end
+      if (nres_molec(2).ne.0) then
       print *, "before devision",nnt_molec(2),nct_molec(2)-nnt_molec(2)
       call int_bounds(nct_molec(2)-nnt_molec(2),ibondp_nucl_start,ibondp_nucl_end)
       ibondp_nucl_start=ibondp_nucl_start+nnt_molec(2)
       ibondp_nucl_end=ibondp_nucl_end+nnt_molec(2)
+       else
+       ibondp_nucl_start=1
+       ibondp_nucl_end=0
+       endif
       print *,"NUCLibond2",ibondp_nucl_start,ibondp_nucl_end
 
 
@@ -1894,7 +1903,7 @@
 !-----------------------------------------------------------------------------
       subroutine setup_var
 
-      integer :: i
+      integer :: i,mnum
 !      implicit real*8 (a-h,o-z)
 !      include 'DIMENSIONS'
 !      include 'COMMON.IOUNITS'
@@ -1917,10 +1926,12 @@
       nvar=ntheta+nphi
       nside=0
       do i=2,nres-1
+      mnum=molnum(i)
+      write(iout,*) "i",molnum(i)
 #ifdef WHAM_RUN
         if (itype(i,1).ne.10) then
 #else
-        if (itype(i,1).ne.10 .and. itype(i,1).ne.ntyp1) then
+        if (itype(i,1).ne.10 .and. itype(i,mnum).ne.ntyp1_molec(mnum) .and. mnum.ne.5) then
 #endif
 	  nside=nside+1
           ialph(i,1)=nvar+nside