adam's update

[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 73325f2..f43b037 100644 (file)
--- a/source/unres/src-HCD-5D/elecont.f
+++ b/source/unres/src-HCD-5D/elecont.f
@@ -82,6 +82,8 @@ c      data epp    / 0.3045d0, 0.3649d0, 0.3649d0, 0.5743d0/
           zj=mod(zj,boxzsize)
           if (zj.lt.0) zj=zj+boxzsize
       dist_init=(xj-xi)**2+(yj-yi)**2+(zj-zi)**2
+      write (iout,*) "i",i,xi,yi,zi," j",j,xj,yj,xj,"dist",
+     &   dsqrt(dist_init)
       xj_safe=xj
       yj_safe=yj
       zj_safe=zj
@@ -141,6 +143,7 @@ c      data epp    / 0.3045d0, 0.3649d0, 0.3649d0, 0.5743d0/
           endif
           ees=ees+eesij
           evdw=evdw+evdwij*sss
+          write (iout,*) "i"," j",j," rij",dsqrt(rij)," eesij",eesij
     4   continue
     1 continue
       if (lprint) then
@@ -251,7 +254,7 @@ c--------------------------------------------
       include 'DIMENSIONS'
       include 'COMMON.CHAIN'
       include 'COMMON.IOUNITS'
-      include 'COMMON.DISTFIT'
+      include 'COMMON.FRAG'
       include 'COMMON.VAR'
       include 'COMMON.GEO'
       include 'COMMON.CONTROL'