After long DEBUG of energy function

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

diff --git a/source/unres/src_MD-M/energy_p_new-sep_barrier.F b/source/unres/src_MD-M/energy_p_new-sep_barrier.F
index a080b08..7d2d27f 100644 (file)
--- a/source/unres/src_MD-M/energy_p_new-sep_barrier.F
+++ b/source/unres/src_MD-M/energy_p_new-sep_barrier.F
@@ -1311,6 +1311,7 @@ cd        write(iout,*) 'EE',EE(:,:,i)
 cd      enddo
 cd      call check_vecgrad
 cd      stop
+C      print *,"WCHODZE3"
       if (icheckgrad.eq.1) then
         do i=1,nres-1
           fac=1.0d0/dsqrt(scalar(dc(1,i),dc(1,i)))
@@ -1406,6 +1407,12 @@ C
         xmedi=c(1,i)+0.5d0*dxi
         ymedi=c(2,i)+0.5d0*dyi
         zmedi=c(3,i)+0.5d0*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
         num_conti=num_cont_hb(i)
         call eelecij_scale(i,i+3,ees,evdw1,eel_loc)
         if (wturn4.gt.0.0d0 .and. itype(i+2).ne.ntyp1) 
@@ -1496,6 +1503,7 @@ C 13-go grudnia roku pamietnego...
      &                   0.0d0,0.0d0,1.0d0/
 c          time00=MPI_Wtime()
 cd      write (iout,*) "eelecij",i,j
+C      print *,"WCHODZE2"
           ind=ind+1
           iteli=itel(i)
           itelj=itel(j)
@@ -1519,7 +1527,7 @@ cd      write (iout,*) "eelecij",i,j
           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
+      dist_init=(xj-xmedi)**2+(yj-ymedi)**2+(zj-zmedi)**2
       xj_safe=xj
       yj_safe=yj
       zj_safe=zj
@@ -1530,7 +1538,7 @@ cd      write (iout,*) "eelecij",i,j
           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
+          dist_temp=(xj-xmedi)**2+(yj-ymedi)**2+(zj-zmedi)**2
           if(dist_temp.lt.dist_init) then
             dist_init=dist_temp
             xj_temp=xj
@@ -2164,6 +2172,7 @@ c 4/26/02 - AL scaling factor for 1,4 repulsive VDW interactions
       double precision scal_el /0.5d0/
 #endif
       evdw1=0.0D0
+C      print *,"WCHODZE"
 c      write (iout,*) "iatel_s_vdw",iatel_s_vdw,
 c     & " iatel_e_vdw",iatel_e_vdw
       call flush(iout)
@@ -2211,7 +2220,7 @@ c     &   ' ielend',ielend_vdw(i)
           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
+      dist_init=(xj-xmedi)**2+(yj-ymedi)**2+(zj-zmedi)**2
       xj_safe=xj
       yj_safe=yj
       zj_safe=zj
@@ -2222,7 +2231,7 @@ c     &   ' ielend',ielend_vdw(i)
           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
+          dist_temp=(xj-xmedi)**2+(yj-ymedi)**2+(zj-zmedi)**2
           if(dist_temp.lt.dist_init) then
             dist_init=dist_temp
             xj_temp=xj