X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M%2Frefsys.f;h=4b7b76379c0d869f6cdb200e01cba831d8ef9e78;hb=34d3ad3987785642be58fb2f26557d3314215577;hp=86b0524a25ba5a3a77df83f9466490f5d5d7f5cb;hpb=f690e8b70bab14132839afebf080d4a28363b226;p=unres.git

diff --git a/source/unres/src_MD-M/refsys.f b/source/unres/src_MD-M/refsys.f
index 86b0524..4b7b763 100644
--- a/source/unres/src_MD-M/refsys.f
+++ b/source/unres/src_MD-M/refsys.f
@@ -1,25 +1,32 @@
-      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
+      implicit real*8 (a-h,o-z)
+      include 'DIMENSIONS'
+      include 'COMMON.IOUNITS'
+      include "COMMON.CHAIN"
+c this subroutine calculates unity 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
 c (i2), (i3), and (i4). z axis is directed according to the sign of the
-c vector product (i3)-(i2) and (i3)-(i4). Sets fail to .true. if atoms
+c vector product (i3)-(i2) and (i3)-(i4). sets fail to .true. if atoms
 c (i2) and (i3) or (i3) and (i4) coincide or atoms (i2), (i3), and (i4)
-c form a linear fragment. Returns vectors e1, e2, and e3.
-      implicit real*8 (a-h,o-z)
-      include 'DIMENSIONS'
+c form a linear fragment. returns vectors e1, e2, and e3.
       logical fail
       double precision e1(3),e2(3),e3(3)
       double precision u(3),z(3)
-      include 'COMMON.IOUNITS'
-      include 'COMMON.CHAIN'
       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
@@ -29,28 +36,23 @@ c form a linear fragment. Returns vectors e1, e2, and e3.
       if (s1.gt.coinc) goto 2
       write (iout,1000) i2,i3,i1
       fail=.true.
-c     do 3 i=1,3
-c   3 c(i,i1)=0.0D0
       return
     2 if (s2.gt.coinc) goto 4
       write(iout,1000) i3,i4,i1
       fail=.true.
-      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)
       v2=z(3)*u(1)-z(1)*u(3)
       v3=z(1)*u(2)-z(2)*u(1)
-      anorm=dsqrt(v1*v1+v2*v2+v3*v3)
+      anorm=sqrt(v1*v1+v2*v2+v3*v3)
       if (anorm.gt.align) goto 6
       write (iout,1010) i2,i3,i4,i1
       fail=.true.
-c     do 7 i=1,3
-c   7 c(i,i1)=0.0D0
       return
-    6 anorm=1.0D0/anorm
+    6 anorm=1.0/anorm
       e3(1)=v1*anorm
       e3(2)=v2*anorm
       e3(3)=v3*anorm