X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M%2Frefsys.f;h=21fcc1f9355a863cbc98f872cf8ce199cc101f92;hb=a98a68c0836554d1d129b14ebccbbea7214c7c2f;hp=ec620dffb26beb6d36102b07ccf17022876f2cfb;hpb=478a9d9a1c99eb3f4bc4ca676ff3162bdd01d633;p=unres.git

diff --git a/source/unres/src_MD-M/refsys.f b/source/unres/src_MD-M/refsys.f
index ec620df..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
@@ -9,16 +9,22 @@ c form a linear fragment. Returns vectors e1, e2, and e3.
       implicit real*8 (a-h,o-z)
       include 'DIMENSIONS'
       logical fail
+      double precision e1(3),e2(3),e3(3)
+      double precision u(3),z(3)
       include 'COMMON.IOUNITS'
       include 'COMMON.CHAIN'
-      include 'COMMON.REFSYS'
-      double precision coinc/1.0D-4/,align /1.0D-7/
+      double precision coinc/1.0D-13/,align /1.0D-13/
+c      print *,'just initialize'
       fail=.false.
+c      print *,fail
       s1=0.0
       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
       s1=s1+zi*zi
       s2=s2+ui*ui
       z(i)=zi
@@ -37,6 +43,7 @@ c   3 c(i,i1)=0.0D0
       do 5 i=1,3
     5 c(i,i1)=0.0D0
       return
+      print *,'two if pass'
     4 s1=1.0/s1
       s2=1.0/s2
       v1=z(2)*u(3)-z(3)*u(2)
@@ -59,6 +66,7 @@ c   7 c(i,i1)=0.0D0
       e2(1)=e1(3)*e3(2)-e1(2)*e3(3)
       e2(2)=e1(1)*e3(3)-e1(3)*e3(1)
       e2(3)=e1(2)*e3(1)-e1(1)*e3(2)
+      print *,'just before leave'
  1000 format (/1x,' * * * Error - atoms',i4,' and',i4,' coincide.',
      1 'coordinates of atom',i4,' are set to zero.')
  1010 format (/1x,' * * * Error - atoms',2(i4,2h, ),i4,' form a linear',