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)
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
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)
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
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)
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
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