update

[unres.git] / source / unres / src_MD-M / elecont.f

diff --git a/source/unres/src_MD-M/elecont.f b/source/unres/src_MD-M/elecont.f
index 634e908..73325f2 100644 (file)
--- a/source/unres/src_MD-M/elecont.f
+++ b/source/unres/src_MD-M/elecont.f
@@ -42,7 +42,7 @@ c      data epp    / 0.3045d0, 0.3649d0, 0.3649d0, 0.5743d0/
       ees=0.0
       evdw=0.0
       do 1 i=nnt,nct-2
-        if (itype(i).eq.21 .or. itype(i+1).eq.21) goto 1
+        if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1) goto 1
         xi=c(1,i)
         yi=c(2,i)
         zi=c(3,i)
@@ -52,8 +52,14 @@ 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
+          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
         do 4 j=i+2,nct-1
-          if (itype(j).eq.21 .or. itype(j+1).eq.21) goto 4
+          if (itype(j).eq.ntyp1 .or. itype(j+1).eq.ntyp1) goto 4
           ind=ind+1
           iteli=itel(i)
           itelj=itel(j)
@@ -66,9 +72,49 @@ c      data epp    / 0.3045d0, 0.3649d0, 0.3649d0, 0.5743d0/
           dxj=c(1,j+1)-c(1,j)
           dyj=c(2,j+1)-c(2,j)
           dzj=c(3,j+1)-c(3,j)
-          xj=c(1,j)+0.5*dxj-xmedi
-          yj=c(2,j)+0.5*dyj-ymedi
-          zj=c(3,j)+0.5*dzj-zmedi
+          xj=c(1,j)+0.5*dxj
+          yj=c(2,j)+0.5*dyj
+          zj=c(3,j)+0.5*dzj
+          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
+      dist_init=(xj-xi)**2+(yj-yi)**2+(zj-zi)**2
+      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-xi)**2+(yj-yi)**2+(zj-zi)**2
+          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
+          rij=xj*xj+yj*yj+zj*zj
+            sss=sscale(sqrt(rij))
+            sssgrad=sscagrad(sqrt(rij))
           rrmij=1.0/(xj*xj+yj*yj+zj*zj)
           rmij=sqrt(rrmij)
           r3ij=rrmij*rmij
@@ -94,7 +140,7 @@ c      data epp    / 0.3045d0, 0.3649d0, 0.3649d0, 0.5743d0/
             econt(ncont)=eesij
           endif
           ees=ees+eesij
-          evdw=evdw+evdwij
+          evdw=evdw+evdwij*sss
     4   continue
     1 continue
       if (lprint) then
@@ -214,7 +260,7 @@ c--------------------------------------------
       double precision p1,p2
       external freeres
 
-      if(.not.dccart) call chainbuild
+cc????      if(.not.dccart) call chainbuild
 cd      call write_pdb(99,'sec structure',0d0)
       ncont=0
       nbfrag=0