criticall bug fix in energy

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

diff --git a/source/unres/io.F90 b/source/unres/io.F90
index abce524..4f526c4 100644 (file)
--- a/source/unres/io.F90
+++ b/source/unres/io.F90
@@ -955,6 +955,8 @@
   34    continue
 !        print *,'Begin reading pdb data'
         call readpdb
+!        call int_from_cart1(.true.)
+
 !        print *,'Finished reading pdb data'
         if(me.eq.king.or..not.out1file) &
          write (iout,'(a,i3,a,i3)')'nsup=',nsup,&
@@ -1054,7 +1056,7 @@
        nres=0
        do i=1,5
         nres=nres+nres_molec(i)
-        print *,nres_molec(i)
+        print *,"nres_molec",nres,nres_molec(i)
        enddo
        
 ! Assign initial virtual bond lengths
@@ -1069,14 +1071,18 @@
          enddo
 !        print *,nres_molec(i)
         endif
-        if(.not.allocated(vbld)) allocate(vbld(2*nres))
+        print *,nres,"nres"
+        if(.not.allocated(vbld)) then
+           print *, "I DO ENTER" 
+           allocate(vbld(2*nres))
+        endif
         if(.not.allocated(vbld_inv)) allocate(vbld_inv(2*nres))
         do i=2,nres
           vbld(i)=vbl
           vbld_inv(i)=vblinv
         enddo
         do i=2,nres-1
-          print *, "molnum",molnum(i),itype(i,molnum(i)) 
+          print *, "molnum",molnum(i),itype(i,molnum(i)),nres,i 
           vbld(i+nres)=dsc(iabs(itype(i,molnum(i))))
           vbld_inv(i+nres)=dsc_inv(iabs(itype(i,molnum(i))))
 !          write (iout,*) "i",i," itype",itype(i,1),
@@ -1553,6 +1559,10 @@
           enddo
       endif
       if (i2ndstr.gt.0) call secstrp2dihc
+      if (indpdb.gt.0) then 
+          write(iout,*) "WCHODZE TU!!"
+          call int_from_cart1(.true.)
+      endif
 !      call geom_to_var(nvar,x)
 !      call etotal(energia(0))
 !      call enerprint(energia(0))