Merge branch 'devel' into feature-ga

[unres.git] / source / unres / src_MD / src / refsys.f

diff --git a/source/unres/src_MD/src/refsys.f b/source/unres/src_MD/src/refsys.f
deleted file mode 100644 (file)
index ec620df..0000000
--- a/source/unres/src_MD/src/refsys.f
+++ /dev/null
@@ -1,67 +0,0 @@
-      subroutine refsys(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
-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 (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'
-      logical fail
-      include 'COMMON.IOUNITS'
-      include 'COMMON.CHAIN'
-      include 'COMMON.REFSYS'
-      double precision coinc/1.0D-4/,align /1.0D-7/
-      fail=.false.
-      s1=0.0
-      s2=0.0
-      do 1 i=1,3
-      zi=c(i,i2)-c(i,i3)
-      ui=c(i,i4)-c(i,i3)
-      s1=s1+zi*zi
-      s2=s2+ui*ui
-      z(i)=zi
-    1 u(i)=ui
-      s1=sqrt(s1)
-      s2=sqrt(s2)
-      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
-    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)
-      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
-      e3(1)=v1*anorm
-      e3(2)=v2*anorm
-      e3(3)=v3*anorm
-      e1(1)=z(1)*s1
-      e1(2)=z(2)*s1
-      e1(3)=z(3)*s1
-      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)
- 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',
-     1 ' fragment. coordinates of atom',i4,' are set to zero.')
-      return
-      end