X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M%2Frefsys.f;h=35a881e3576d56774afc7159f81ac80d7770a236;hp=21fcc1f9355a863cbc98f872cf8ce199cc101f92;hb=d101c97dea752458d76055fdbae49c26fff03c1f;hpb=325eda160c9ad2982501e091ca40606a29043712

diff --git a/source/unres/src_MD-M/refsys.f b/source/unres/src_MD-M/refsys.f
index 21fcc1f..35a881e 100644
--- a/source/unres/src_MD-M/refsys.f
+++ b/source/unres/src_MD-M/refsys.f
@@ -1,18 +1,19 @@
       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'
+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.
@@ -34,14 +35,10 @@ c      print *,fail
       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
@@ -49,14 +46,12 @@ c   3 c(i,i1)=0.0D0
       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
@@ -66,7 +61,6 @@ 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',