boxshift &readpdb

[unres.git] / source / unres / src-HCD-5D / elecont.f

diff --git a/source/unres/src-HCD-5D/elecont.f b/source/unres/src-HCD-5D/elecont.f
index 690fd44..bf9056a 100644 (file)
--- a/source/unres/src-HCD-5D/elecont.f
+++ b/source/unres/src-HCD-5D/elecont.f
@@ -12,7 +12,7 @@
       double precision app_(2,2),bpp_(2,2),rpp_(2,2)
       integer ncont,icont(2,maxcont)
       double precision econt(maxcont)
-      integer xshift,yshift,zshift
+      double precision boxshift
 *
 * Load the constants of peptide bond - peptide bond interactions.
 * Type 1 - ordinary peptide bond, type 2 - alkylated peptide bond (e.g.
@@ -53,13 +53,8 @@ c      data epp    / 0.3045d0, 0.3649d0, 0.3649d0, 0.5743d0/
         xmedi=xi+0.5*dxi
         ymedi=yi+0.5*dyi
         zmedi=zi+0.5*dzi
+        call to_box(xmedi,ymedi,zmedi)
 c        write (iout,*) "i",xmedi,ymedi,zmedi
-          xmedi=mod(xmedi,boxxsize)
-          if (xmedi.lt.0) xmedi=xmedi+boxxsize
-          ymedi=mod(ymedi,boxysize)
-          if (ymedi.lt.0) ymedi=ymedi+boxysize
-          zmedi=mod(zmedi,boxzsize)
-          if (zmedi.lt.0) zmedi=zmedi+boxzsize
 c        write (iout,*) "i",xmedi,ymedi,zmedi
         do 4 j=i+2,nct-1
 c          write (iout,*) "i",i," j",j
@@ -80,47 +75,10 @@ c          write (iout,*) "i",i," j",j
           yj=c(2,j)+0.5*dyj
           zj=c(3,j)+0.5*dzj
 c          write (iout,*) "j",xj,yj,zj
-          xj=mod(xj,boxxsize)
-          if (xj.lt.0) xj=xj+boxxsize
-          yj=mod(yj,boxysize)
-          if (yj.lt.0) yj=yj+boxysize
-          zj=mod(zj,boxzsize)
-          if (zj.lt.0) zj=zj+boxzsize
-c          write (iout,*) "j",xj,yj,zj
-      dist_init=(xj-xmedi)**2+(yj-ymedi)**2+(zj-zmedi)**2
-c      write (iout,*) "dist",dsqrt(dist_init)
-      xj_safe=xj
-      yj_safe=yj
-      zj_safe=zj
-      isubchap=0
-      do xshift=-1,1
-      do yshift=-1,1
-      do zshift=-1,1
-          xj=xj_safe+xshift*boxxsize
-          yj=yj_safe+yshift*boxysize
-          zj=zj_safe+zshift*boxzsize
-          dist_temp=(xj-xmedi)**2+(yj-ymedi)**2+(zj-zmedi)**2
-c          write (iout,*) "shift",xshift,yshift,zshift," dist_temp",
-c     &      dist_temp," dist_init",dist_init
-          if(dist_temp.lt.dist_init) then
-            dist_init=dist_temp
-            xj_temp=xj
-            yj_temp=yj
-            zj_temp=zj
-            isubchap=1
-          endif
-       enddo
-       enddo
-       enddo
-       if (isubchap.eq.1) then
-          xj=xj_temp-xmedi
-          yj=yj_temp-ymedi
-          zj=zj_temp-zmedi
-       else
-          xj=xj_safe-xmedi
-          yj=yj_safe-ymedi
-          zj=zj_safe-zmedi
-       endif
+          call to_box(xj,yj,zj)
+          xj=boxshift(xj-xi,boxxsize)
+          yj=boxshift(yj-yi,boxysize)
+          zj=boxshift(zj-zi,boxzsize)
           rij=xj*xj+yj*yj+zj*zj
           rrmij=1.0/(xj*xj+yj*yj+zj*zj)
           rmij=sqrt(rrmij)