X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;ds=sidebyside;f=source%2Funres%2Fsrc_MD-M%2Frefsys.f;h=21fcc1f9355a863cbc98f872cf8ce199cc101f92;hb=32e6a2acce59b6cf4ba4addd790bfaeccff42f02;hp=dff4aa7eb6e2d042b8efa442d37fd95fe1cc6651;hpb=faea29f012ec8e63652b824ecdd37305fdf75ed8;p=unres.git diff --git a/source/unres/src_MD-M/refsys.f b/source/unres/src_MD-M/refsys.f index dff4aa7..21fcc1f 100644 --- a/source/unres/src_MD-M/refsys.f +++ b/source/unres/src_MD-M/refsys.f @@ -1,4 +1,4 @@ - subroutine refsys(fail) + subroutine refsys(i2,i3,i4,e1,e2,e3,fail) c This subroutine calculates unit vectors of a local reference system c defined by atoms (i2), (i3), and (i4). The x axis is the axis from c atom (i3) to atom (i2), and the xy plane is the plane defined by atoms @@ -21,6 +21,7 @@ c print *,fail s2=0.0 print *,s1,s2 do 1 i=1,3 + print *, i2,i3,i4 zi=c(i,i2)-c(i,i3) ui=c(i,i4)-c(i,i3) print *,zi,ui