adding ebend_nucl to UCGM+some further reading

[unres4.git] / source / unres / MCM_MD.f90

diff --git a/source/unres/MCM_MD.f90 b/source/unres/MCM_MD.f90
index c518414..657f082 100644 (file)
--- a/source/unres/MCM_MD.f90
+++ b/source/unres/MCM_MD.f90
@@ -1918,9 +1918,9 @@
         do i=1,nwindow
           i1=winstart(i)
           i2=winend(i)
-          it1=itype(i1)
-          it2=itype(i2)
-          write (iout,'(a,i3,a,i3,a,i3)') restyp(it1),i1,restyp(it2),i2,&
+          it1=itype(i1,1)
+          it2=itype(i2,1)
+          write (iout,'(a,i3,a,i3,a,i3)') restyp(it1,1),i1,restyp(it2,1),i2,&
                               ' length',winlen(i)
         enddo
       endif
@@ -1964,7 +1964,7 @@
 !     print *,'nnt=',nnt,' nct=',nct
       ngly=0
       do i=nnt,nct
-        if (itype(i).eq.10) ngly=ngly+1
+        if (itype(i,1).eq.10) ngly=ngly+1
       enddo
       mmm=nct-nnt-ngly+1
       if (mmm.gt.0) then
@@ -3043,7 +3043,7 @@
           error=.true.
           return
         endif
-        if (itype(inds).eq.10) goto 111
+        if (itype(inds,1).eq.10) goto 111
         do j=1,i-1
           if (inds.eq.ind_side(j)) goto 111
         enddo
@@ -3062,7 +3062,7 @@
 ! Carry out perturbation.
       do i=1,nside_move
         ii=ind_side(i)
-        iti=itype(ii)
+        iti=itype(ii,1)
         call gen_side(iti,theta(ii+1),alph(ii),omeg(ii),fail)
         if (fail) then
           isctry=isctry+1
@@ -3074,7 +3074,7 @@
           goto 301 
         endif
         if (print_mc.gt.1) write (iout,'(2a,i4,a,2f8.3)') &
-         'Side chain ',restyp(iti),ii,' moved to ',&
+         'Side chain ',restyp(iti,1),ii,' moved to ',&
          alph(ii)*rad2deg,omeg(ii)*rad2deg
       enddo
       moves(3)=moves(3)+1
@@ -3083,7 +3083,7 @@
 !------------------------------------------------------------------------------
 ! THETA move
   400 end_select=iran_num(3,nres)
-      theta_new=gen_theta(itype(end_select),phi(end_select),&
+      theta_new=gen_theta(itype(end_select,1),phi(end_select),&
                           phi(end_select+1))
       if (print_mc.gt.1) write (iout,'(a,i3,a,f8.3,a,f8.3)') &
        'Theta ',end_select,' moved from',theta(end_select)*rad2deg,&