After long DEBUG of energy function

[unres.git] / source / unres / src_MD-M / energy_p_new-sep.F

diff --git a/source/unres/src_MD-M/energy_p_new-sep.F b/source/unres/src_MD-M/energy_p_new-sep.F
index 85f3e1f..de386c6 100644 (file)
--- a/source/unres/src_MD-M/energy_p_new-sep.F
+++ b/source/unres/src_MD-M/energy_p_new-sep.F
@@ -2128,6 +2128,12 @@ c 4/26/02 - AL scaling factor for 1,4 repulsive VDW interactions
         xmedi=c(1,i)+0.5d0*dxi
         ymedi=c(2,i)+0.5d0*dyi
         zmedi=c(3,i)+0.5d0*dzi
+          xmedi=mod(xmedi,boxysize)
+          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
         num_conti=0
 c        write (iout,*) 'i',i,' ielstart',ielstart(i),' ielend',ielend(i)
         do j=ielstart(i),ielend(i)
@@ -2143,13 +2149,50 @@ c        write (iout,*) 'i',i,' ielstart',ielstart(i),' ielend',ielend(i)
           dx_normj=dc_norm(1,j)
           dy_normj=dc_norm(2,j)
           dz_normj=dc_norm(3,j)
-          xj=c(1,j)+0.5D0*dxj-xmedi
-          yj=c(2,j)+0.5D0*dyj-ymedi
-          zj=c(3,j)+0.5D0*dzj-zmedi
-          rij=xj*xj+yj*yj+zj*zj
+          xj=c(1,j)+0.5D0*dxj
+          yj=c(2,j)+0.5D0*dyj
+          zj=c(3,j)+0.5D0*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)
+      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
           rrmij=1.0D0/rij
           rij=dsqrt(rij)
           sss=sscale(rij/rpp(iteli,itelj))
+            sssgrad=sscagrad(sqrt(rij))
           if (sss.lt.1.0d0) then
             rmij=1.0D0/rij
             r3ij=rrmij*rmij
@@ -2168,9 +2211,9 @@ C
 C Calculate contributions to the Cartesian gradient.
 C
             facvdw=-6*rrmij*(ev1+evdwij)*(1.0d0-sss)
-            ggg(1)=facvdw*xj
-            ggg(2)=facvdw*yj
-            ggg(3)=facvdw*zj
+            ggg(1)=facvdw*xj-sssgrad*rmij*evdwij*xj
+            ggg(2)=facvdw*yj-sssgrad*rmij*evdwij*yj
+            ggg(3)=facvdw*zj-sssgrad*rmij*evdwij*zj
 
             do k=1,3
               ghalf=0.5D0*ggg(k)
@@ -2227,6 +2270,12 @@ c 4/26/02 - AL scaling factor for 1,4 repulsive VDW interactions
         xmedi=c(1,i)+0.5d0*dxi
         ymedi=c(2,i)+0.5d0*dyi
         zmedi=c(3,i)+0.5d0*dzi
+          xmedi=mod(xmedi,boxysize)
+          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
         num_conti=0
 c        write (iout,*) 'i',i,' ielstart',ielstart(i),' ielend',ielend(i)
         do j=ielstart(i),ielend(i)
@@ -2242,13 +2291,50 @@ c        write (iout,*) 'i',i,' ielstart',ielstart(i),' ielend',ielend(i)
           dx_normj=dc_norm(1,j)
           dy_normj=dc_norm(2,j)
           dz_normj=dc_norm(3,j)
-          xj=c(1,j)+0.5D0*dxj-xmedi
-          yj=c(2,j)+0.5D0*dyj-ymedi
-          zj=c(3,j)+0.5D0*dzj-zmedi
+          xj=c(1,j)+0.5D0*dxj
+          yj=c(2,j)+0.5D0*dyj
+          zj=c(3,j)+0.5D0*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)
+     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
           rrmij=1.0D0/rij
           rij=dsqrt(rij)
           sss=sscale(rij/rpp(iteli,itelj))
+            sssgrad=sscagrad(sqrt(rij))
           if (sss.gt.0.0d0) then
             rmij=1.0D0/rij
             r3ij=rrmij*rmij
@@ -2267,9 +2353,9 @@ C
 C Calculate contributions to the Cartesian gradient.
 C
             facvdw=-6*rrmij*(ev1+evdwij)*sss
-            ggg(1)=facvdw*xj
-            ggg(2)=facvdw*yj
-            ggg(3)=facvdw*zj
+            ggg(1)=facvdw*xj+sssgrad*rmij*evdwij*xj
+            ggg(2)=facvdw*yj+sssgrad*rmij*evdwij*yj
+            ggg(3)=facvdw*zj+sssgrad*rmij*evdwij*zj
 
             do k=1,3
               ghalf=0.5D0*ggg(k)