Merge branch 'UCGM' of mmka.chem.univ.gda.pl:unres4 into UCGM

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

diff --git a/source/unres/MCM_MD.f90 b/source/unres/MCM_MD.f90
index afb31bb..657f082 100644 (file)
--- a/source/unres/MCM_MD.f90
+++ b/source/unres/MCM_MD.f90
@@ -161,6 +161,7 @@
       nlist=0
 #ifdef UNRES
       call var_to_geom(nvar,x)
+      write(iout,*) 'Warning calling chainbuild'
       call chainbuild
       do k=1,2*nres
        do kk=1,3
@@ -185,6 +186,7 @@
 
 #ifdef UNRES
        call var_to_geom(nvar,x1)
+      write(iout,*) 'Warning calling chainbuild'
        call chainbuild
 !d     write(iout,*)'C and CREF'
 !d     write(iout,'(i5,3f10.5,5x,3f10.5)')(k,(c(j,k),j=1,3),
@@ -439,6 +441,7 @@
       WhatsUp=0
       write (iout,'(/80(1h*)/a,i2/80(1h*)/)') 'MCE iteration #',isweep
       write (iout,'(/80(1h*)/a)') 'Initial energies:'
+      write(iout,*) 'Warning calling chainbuild'
       call chainbuild
       call etotal(energia)
       etot = energia(0)
@@ -566,6 +569,7 @@
 !d        write (iout,'(10f8.1)') (rad2deg*varia(i),i=1,nvar)
           call var_to_geom(nvar,varia)
 ! Rebuild the chain.
+          write(iout,*) 'Warning calling chainbuild'
           call chainbuild
           MoveType=0
           nbond=0
@@ -582,6 +586,7 @@
                  MoveType,' returned from PERTURB.'
               goto 20
             endif
+            write(iout,*) 'Warning calling chainbuild'
             call chainbuild
           else
             MoveType=0
@@ -1034,8 +1039,8 @@
 
       use energy_data
       use geometry_data
-      use MPI_data, only:ifinish,nctasks,WhatsUp,MyID
-      use control_data, only:refstr,MaxProcs
+      use MPI_data, only:ifinish,nctasks,WhatsUp,MyID,NProcs
+      use control_data, only:refstr !,MaxProcs
       use io_base
       use control, only:tcpu,ovrtim
       use regularize_, only:fitsq
@@ -1067,12 +1072,12 @@
       real(kind=8) :: przes(3),obr(3,3)
       real(kind=8),dimension(6*nres) :: varold !(maxvar) (maxvar=6*maxres)
       logical :: non_conv
-      integer,dimension(-1:MaxMoveType+1,0:MaxProcs-1) :: moves1,moves_acc1    !(-1:MaxMoveType+1,0:MaxProcs-1)
+      integer,dimension(-1:MaxMoveType+1,0:NProcs-1) :: moves1,moves_acc1      !(-1:MaxMoveType+1,0:MaxProcs-1)
 #ifdef MPL
-      real(kind=8) :: etot_temp,etot_all(0:MaxProcs)
+      real(kind=8) :: etot_temp,etot_all(0:NProcs) !(0:MaxProcs)
       external d_vadd,d_vmin,d_vmax
       real(kind=8),dimension(-max_ene:max_ene) :: entropy1,nhist1
-      integer,dimension(nres*(MaxProcs+1)) :: nbond_move1,nbond_acc1
+      integer,dimension(nres*(NProcs+1)) :: nbond_move1,nbond_acc1 !(nres*(MaxProcs+1)) 
       integer,dimension(2) :: itemp
 #endif
       real(kind=8),dimension(6*nres) :: var_lowest     !(maxvar) (maxvar=6*maxres)
@@ -1193,6 +1198,7 @@
       WhatsUp=0
       write (iout,'(/80(1h*)/a,i2/80(1h*)/)') 'MCE iteration #',isweep
       write (iout,'(/80(1h*)/a)') 'Initial energies:'
+      write(iout,*) 'Warning calling chainbuild'
       call chainbuild
       call geom_to_var(nvar,varia)
       call etotal(energia)
@@ -1335,6 +1341,7 @@
           enddo
           call var_to_geom(nvar,varia)
 ! Rebuild the chain.
+          write(iout,*) 'Warning calling chainbuild'
           call chainbuild
           MoveType=0
           nbond=0
@@ -1349,6 +1356,7 @@
               varia(i)=xpool(i,ii)
             enddo
             call var_to_geom(nvar,varia)
+            write(iout,*) 'Warning calling chainbuild'
             call chainbuild  
 !d          call intout
 !d          write (iout,'(10f8.1)') (rad2deg*varia(i),i=1,nvar)
@@ -1910,9 +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
@@ -1956,7 +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
@@ -3035,7 +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
@@ -3054,7 +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
@@ -3066,7 +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
@@ -3075,7 +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,&