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corrected math_misorientation

This commit is contained in:
Christoph Kords 2010-01-05 16:02:00 +00:00
parent ac080e0b52
commit aee0721ab2
1 changed files with 20 additions and 30 deletions
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code/math.f90
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@ -303,36 +303,26 @@ subroutine math_misorientation(axis, angle, rot, ori1, ori2, symmetryType)
do s1 = 1,NsymOperations do s1 = 1,NsymOperations
ori1sym = math_mul33x33(mySymOperations(:,:,s1), ori1) ori1sym = math_mul33x33(mySymOperations(:,:,s1), ori1)
! apply symmetry operation to 2nd orientation ! calculate possible net rotation
do s2 = 1,NsymOperations this_rot = math_mul33x33(ori1sym, transpose(ori2))
ori2sym = math_mul33x33(mySymOperations(:,:,s2), ori2)
! calculate 2 possible net rotations ! store smallest misorientation for an axis inside standard orientation triangle
this_rot = math_mul33x33(ori1sym, transpose(ori2sym)) ! calculate rotation axis
invNorm = ( (this_rot(1,2) - this_rot(2,1))**2.0_pReal &
+ (this_rot(2,3) - this_rot(3,2))**2.0_pReal &
+ (this_rot(3,1) - this_rot(1,3))**2.0_pReal ) ** (-0.5_pReal)
this_axis(1) = (this_rot(2,3) - this_rot(3,2)) * invNorm
this_axis(2) = (this_rot(3,1) - this_rot(1,3)) * invNorm
this_axis(3) = (this_rot(1,2) - this_rot(2,1)) * invNorm
! store smallest misorientation for an axis inside standard orientation triangle ! calculate rotation angle
! calculate rotation axis this_angle = abs(0.5_pReal * pi - asin(0.4999999_pReal * (this_rot(1,1) + this_rot(2,2) + this_rot(3,3) - 1.0_pReal)))
invNorm = ( (this_rot(1,2) - this_rot(2,1))**2.0_pReal &
+ (this_rot(2,3) - this_rot(3,2))**2.0_pReal &
+ (this_rot(3,1) - this_rot(1,3))**2.0_pReal ) ** (-0.5_pReal)
this_axis(1) = (this_rot(2,3) - this_rot(3,2)) * invNorm
this_axis(2) = (this_rot(3,1) - this_rot(1,3)) * invNorm
this_axis(3) = (this_rot(1,2) - this_rot(2,1)) * invNorm
if ( (this_axis(1) >= 0.0_pReal) .and. (this_axis(2) >= 0.0_pReal) .and. (this_axis(3) >= 0.0_pReal) & if (abs(this_angle) < angle) then
.and. (this_axis(1) <= this_axis(2)) .and. (this_axis(2) <= this_axis(3)) ) then angle = this_angle
rot = this_rot
! calculate rotation angle axis = this_axis
this_angle = acos(0.5_pReal * (this_rot(1,1) + this_rot(2,2) + this_rot(3,3) - 1.0_pReal)) endif
if (abs(this_angle) < angle) then
angle = this_angle
rot = this_rot
axis = this_axis
endif
endif
enddo
enddo enddo
! convert angle to degrees ! convert angle to degrees