- 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
+ subroutine refsys(i2,i3,i4,e1,e2,e3,fail)
+ 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'
- include 'COMMON.REFSYS'
- double precision coinc/1.0D-4/,align /1.0D-7/
+ include "COMMON.CHAIN"
+ data coinc /1.0d-13/,align /1.0d-13/
fail=.false.
- s1=0.0
- s2=0.0
+ s1=0.0d0
+ s2=0.0d0
do 1 i=1,3
zi=c(i,i2)-c(i,i3)
ui=c(i,i4)-c(i,i3)
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)
+ 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
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.')
+ 1000 format (/1x,' * * * error - atoms',i4,' and',i4,' coincide.')
+ 1010 format (/1x,' * * * error - atoms',2(i4,2h, ),i4,' form a linear')
return
end