bug fix in corr4

[unres4.git] / source / unres / compare.F90

diff --git a/source/unres/compare.F90 b/source/unres/compare.F90
index 8e6c0af..75a9bce 100644 (file)
--- a/source/unres/compare.F90
+++ b/source/unres/compare.F90
@@ -46,9 +46,9 @@
       ncont=0
       kkk=3
       do i=nnt+kkk,nct
-        iti=iabs(itype(i,1))
+        iti=iabs(itype(i,molnum(i)))
         do j=nnt,i-kkk
-          itj=iabs(itype(j,1))
+          itj=iabs(itype(j,molnum(i)))
           if (ipot.ne.4) then
 !           rcomp=sigmaii(iti,itj)+1.0D0
             rcomp=facont*sigmaii(iti,itj)
@@ -818,7 +818,7 @@
 !     &             obr,non_conv)
 !        rms=dsqrt(rms)
         call rmsd(rms)
-        print *,"before contact"
+!        print *,"before contact"
 !elte(iout,*) "rms_nacc before contact"
         call contact(.false.,ncont,icont,co)
         frac=contact_fract(ncont,ncont_ref,icont,icont_ref)