changes in ions

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

diff --git a/source/unres/geometry.F90 b/source/unres/geometry.F90
index 797180b..ae86ead 100644 (file)
--- a/source/unres/geometry.F90
+++ b/source/unres/geometry.F90
@@ -3511,7 +3511,7 @@
            gxcart(j,2)=gxcart(j,2)-gloc_sc(1,1,icg)*dtauangle(j,1,1,4)
 !c                  the   - above is due to different vector direction
            gcart(j,2)=gcart(j,2)+gloc_sc(1,1,icg)*dtauangle(j,1,2,4)
-          write(iout,*) gloc_sc(1,1,icg),dtauangle(j,1,2,4),"gcart",gcart(j,2)
+!          write(iout,*) gloc_sc(1,1,icg),dtauangle(j,1,2,4),"gcart",gcart(j,2)
 !           write(iout,*) gloc_sc(1,1,icg),dtauangle(j,1,1,4),"gx"
           endif
          endif
@@ -4054,8 +4054,11 @@
         do i=1,nres
          if (molnum(i).eq.5) then
           c(1,i)=dmod(c(1,i),boxxsize)
+          if (c(1,i).lt.0) c(1,i)=c(1,i)+boxxsize
           c(2,i)=dmod(c(2,i),boxysize)
+          if (c(2,i).lt.0) c(2,i)=c(2,i)+boxysize
           c(3,i)=dmod(c(3,i),boxzsize)
+          if (c(3,i).lt.0) c(3,i)=c(3,i)+boxzsize
           c(1,i+nres)=dmod(c(1,i+nres),boxxsize)
           c(2,i+nres)=dmod(c(2,i+nres),boxysize)
           c(3,i+nres)=dmod(c(3,i+nres),boxzsize)