Adjusted energy file (small improvement)

diff --git a/source/unres/src_MD-M/DIMENSIONS b/source/unres/src_MD-M/DIMENSIONS
index 6815ae9..84cf3fd 100644 (file)
--- a/source/unres/src_MD-M/DIMENSIONS
+++ b/source/unres/src_MD-M/DIMENSIONS
@@ -16,7 +16,7 @@ C Max. number of coarse-grain processors
       parameter (max_cg_procs=maxprocs)
 C Max. number of AA residues
       integer maxres
-      parameter (maxres=1200)
+      parameter (maxres=800)
 C Appr. max. number of interaction sites
       integer maxres2,maxres6,mmaxres2
       parameter (maxres2=2*maxres,maxres6=6*maxres)
@@ -41,7 +41,7 @@ C Max. number of SC contacts
       parameter (maxcont=12*maxres)
 C Max. number of contacts per residue
       integer maxconts
-      parameter (maxconts=maxres/4)
+      parameter (maxconts=maxres)
 c      parameter (maxconts=50)
 C Number of AA types (at present only natural AA's will be handled
       integer ntyp,ntyp1

diff --git a/source/unres/src_MD-M/energy_p_new_barrier.F b/source/unres/src_MD-M/energy_p_new_barrier.F
index 346a3c3..252cff0 100644 (file)
--- a/source/unres/src_MD-M/energy_p_new_barrier.F
+++ b/source/unres/src_MD-M/energy_p_new_barrier.F
@@ -1466,6 +1466,9 @@ c        endif
           if (yi.lt.0) yi=yi+boxysize
           zi=mod(zi,boxzsize)
           if (zi.lt.0) zi=zi+boxzsize
+          xi=xi+xshift*boxxsize
+          yi=yi+yshift*boxysize
+          zi=zi+zshift*boxzsize
 
         dxi=dc_norm(1,nres+i)
         dyi=dc_norm(2,nres+i)
@@ -3012,8 +3015,11 @@ c
           if (ymedi.lt.0) ymedi=ymedi+boxysize
           zmedi=mod(zmedi,boxzsize)
           if (zmedi.lt.0) zmedi=zmedi+boxzsize
+          xmedi=xmedi+xshift*boxxsize
+          ymedi=ymedi+yshift*boxysize
+          zmedi=zmedi+zshift*boxzsize
 
-C Return atom into box, boxxsize is size of box in x dimension
+C Return tom into box, boxxsize is size of box in x dimension
 c  164   continue
 c        if (xmedi.gt.((xshift+0.5d0)*boxxsize)) xmedi=xmedi-boxxsize
 c        if (xmedi.lt.((xshift-0.5d0)*boxxsize)) xmedi=xmedi+boxxsize
@@ -4144,7 +4150,9 @@ c        endif
           if (yi.lt.0) yi=yi+boxysize
           zi=mod(zi,boxzsize)
           if (zi.lt.0) zi=zi+boxzsize
-
+          xi=xi+xshift*boxxsize
+          yi=yi+yshift*boxysize
+          zi=zi+zshift*boxzsize
         do iint=1,nscp_gr(i)
 
         do j=iscpstart(i,iint),iscpend(i,iint)
@@ -4287,7 +4295,9 @@ cd    write (iout,*) 'iatscp_s=',iatscp_s,' iatscp_e=',iatscp_e
           if (yi.lt.0) yi=yi+boxysize
           zi=mod(zi,boxzsize)
           if (zi.lt.0) zi=zi+boxzsize
-
+          xi=xi+xshift*boxxsize
+          yi=yi+yshift*boxysize
+          zi=zi+zshift*boxzsize
 C Return atom into box, boxxsize is size of box in x dimension
 c  134   continue
 c        if (xi.gt.((xshift+0.5d0)*boxxsize)) xi=xi-boxxsize
@@ -4298,6 +4308,8 @@ c     &       (xi.lt.((xshift-0.5d0)*boxxsize))) then
 c        go to 134
 c        endif
 c  135   continue
+c          print *,xi,boxxsize,"pierwszy"
+
 c        if (yi.gt.((yshift+0.5d0)*boxysize)) yi=yi-boxysize
 c        if (yi.lt.((yshift-0.5d0)*boxysize)) yi=yi+boxysize
 C Condition for being inside the proper box