Get rot from xparm: Difference between revisions
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(Created page with '</pre> ! program to calculate rotations of unit cell axes with respect to detector axes, rotation axis, and beam. ! KD 9/2010 implicit none integer i real rota…') |
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Attention: this program needs to be modified to read the "new format" (since 2013) of XPARM.XDS. | |||
! program to calculate rotations of unit cell axes with respect to detector axes, rotation axis, and beam. | To be compiled with e.g. | ||
! KD 9/2010 | gfortran -C get_rot_from_xparm.f90 -o get_rot_from_xparm | ||
<pre> | |||
! program to calculate rotations of unit cell axes with respect to detector axes, rotation axis, and beam. | |||
! KD 9/2010 | |||
implicit none | implicit none | ||
integer i | integer i | ||
real rotation(3),beam(3),detector_x(3),detector_y(3),x,xyz(3) | real rotation(3),beam(3),detector_x(3),detector_y(3),x,xyz(3) | ||
real, parameter :: r2d=57.2957795 | real, parameter :: r2d=57.2957795 | ||
character | character*1 :: axnam(3)=(/'a','b','c'/) | ||
open(1,file='XPARM.XDS') | |||
read(1,*) beam,rotation ! 1. record: read ROTATION_AXIS | read(1,*) beam,rotation ! 1. record: read ROTATION_AXIS | ||
| Line 31: | Line 36: | ||
xyz=xyz/x | xyz=xyz/x | ||
x=dot_product(xyz,rotation) | x=dot_product(xyz,rotation) | ||
print*,axnam(i),' axis | print*,'angle between ',axnam(i),' axis and ROTATION_AXIS: ',acos(x)*r2d | ||
x=dot_product(xyz,detector_x) | x=dot_product(xyz,detector_x) | ||
print*,axnam(i),' axis | print*,'angle between ',axnam(i),' axis and DETECTOR_X-AXIS: ',acos(x)*r2d | ||
x=dot_product(xyz,detector_y) | x=dot_product(xyz,detector_y) | ||
print*,axnam(i),' axis | print*,'angle between ',axnam(i),' axis and DETECTOR_Y-AXIS: ',acos(x)*r2d | ||
x=dot_product(xyz,beam) | x=dot_product(xyz,beam) | ||
print*,axnam(i),' axis | print*,'angle between ',axnam(i),' axis and INCIDENT_BEAM DIRECTION:',acos(x)*r2d | ||
end do | end do | ||
end | end | ||
Latest revision as of 10:51, 11 June 2014
Attention: this program needs to be modified to read the "new format" (since 2013) of XPARM.XDS.
To be compiled with e.g.
gfortran -C get_rot_from_xparm.f90 -o get_rot_from_xparm
! program to calculate rotations of unit cell axes with respect to detector axes, rotation axis, and beam.
! KD 9/2010
implicit none
integer i
real rotation(3),beam(3),detector_x(3),detector_y(3),x,xyz(3)
real, parameter :: r2d=57.2957795
character*1 :: axnam(3)=(/'a','b','c'/)
open(1,file='XPARM.XDS')
read(1,*) beam,rotation ! 1. record: read ROTATION_AXIS
print*,' ROTATION_AXIS=',rotation
read(1,*) x,beam ! 2. record: read INCIDENT_BEAM_DIRECTION
beam=beam*x
print*,' normalized INCIDENT_BEAM_DIRECTION=',beam
read(1,*) x ! 3. record: read nothing
read(1,*) x ! 4. record: read nothing
read(1,*) detector_x ! 5. record: read DIRECTION_OF_DETECTOR_X-AXIS
print*,' DIRECTION_OF_DETECTOR_X-AXIS=',detector_x
read(1,*) detector_y ! 6. record: read DIRECTION_OF_DETECTOR_Y-AXIS
print*,' DIRECTION_OF_DETECTOR_Y-AXIS=',detector_y
read(1,*) x ! 7. record: read nothing
read(1,*) x ! 8. record: read nothing
do i=1,3
print*,' '
read(1,*)xyz
x=sqrt(xyz(1)**2 + xyz(2)**2 + xyz(3)**2)
xyz=xyz/x
x=dot_product(xyz,rotation)
print*,'angle between ',axnam(i),' axis and ROTATION_AXIS: ',acos(x)*r2d
x=dot_product(xyz,detector_x)
print*,'angle between ',axnam(i),' axis and DETECTOR_X-AXIS: ',acos(x)*r2d
x=dot_product(xyz,detector_y)
print*,'angle between ',axnam(i),' axis and DETECTOR_Y-AXIS: ',acos(x)*r2d
x=dot_product(xyz,beam)
print*,'angle between ',axnam(i),' axis and INCIDENT_BEAM DIRECTION:',acos(x)*r2d
end do
end