corrections in wham and clust

[unres.git] / source / cluster / wham / src-M / energy_p_new.F

diff --git a/source/cluster/wham/src-M/energy_p_new.F b/source/cluster/wham/src-M/energy_p_new.F
index f640679..f2325c6 100644 (file)
--- a/source/cluster/wham/src-M/energy_p_new.F
+++ b/source/cluster/wham/src-M/energy_p_new.F
@@ -1907,15 +1907,15 @@ cd      write (iout,*) 'iatel_s=',iatel_s,' iatel_e=',iatel_e
         gcorr_loc(i)=0.0d0
       enddo
       do i=iatel_s,iatel_e
-          if (i.eq.1) then
-           if (itype(i).eq.ntyp1.or. itype(i+1).eq.ntyp1
-     &  .or. itype(i+2).eq.ntyp1) cycle
-          else
+          if (i.eq.1) cycle
+C           if (itype(i).eq.ntyp1.or. itype(i+1).eq.ntyp1
+C     &  .or. itype(i+2).eq.ntyp1) cycle
+C          else
         if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1
      &  .or. itype(i+2).eq.ntyp1
      &  .or. itype(i-1).eq.ntyp1
      &) cycle
-         endif
+C         endif
         if (itel(i).eq.0) goto 1215
         dxi=dc(1,i)
         dyi=dc(2,i)
@@ -1935,16 +1935,16 @@ cd      write (iout,*) 'iatel_s=',iatel_s,' iatel_e=',iatel_e
         num_conti=0
 c        write (iout,*) 'i',i,' ielstart',ielstart(i),' ielend',ielend(i)
         do j=ielstart(i),ielend(i)
-          if (j.eq.1) then
-           if (itype(j).eq.ntyp1 .or. itype(j+1).eq.ntyp1
-     & .or.itype(j+2).eq.ntyp1
-     &) cycle
-          else
+          if (j.eq.1) cycle
+C           if (itype(j).eq.ntyp1 .or. itype(j+1).eq.Cntyp1
+C     & .or.itype(j+2).eq.ntyp1
+C     &) cycle
+C          else
           if (itype(j).eq.ntyp1 .or. itype(j+1).eq.ntyp1
      & .or.itype(j+2).eq.ntyp1
      & .or.itype(j-1).eq.ntyp1
      &) cycle
-         endif
+C         endif
           if (itel(j).eq.0) goto 1216
           ind=ind+1
           iteli=itel(i)
@@ -1975,7 +1975,7 @@ C End diagnostics
           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
@@ -1986,7 +1986,7 @@ C End diagnostics
           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