- 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
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/
fail=.false.
s1=0.0
s2=0.0