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Adjusted energy file (small improvement)
[unres.git]
/
source
/
unres
/
src_MD-M
/
energy_p_new_barrier.F
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
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)
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
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
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
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)
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
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 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 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
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