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DAMASK_EICMD
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- corrected math_misorientation subroutine

This commit is contained in:
Christoph Kords 2009-12-15 07:34:53 +00:00
parent 596b7f3727
commit 07303d9506
1 changed files with 24 additions and 28 deletions
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52
code/math.f90
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@ -263,7 +263,7 @@ subroutine math_misorientation(axis, angle, rot, ori1, ori2, symmetryType)
!*** local variables
real(pReal) this_angle ! candidate for misorientation angle
real(pReal), dimension(3) :: this_axis ! candidate for rotation axis
real(pReal), dimension(3,3,2) :: these_rots ! 2 candidates for net rotation
real(pReal), dimension(3,3) :: this_rot ! candidate for net rotation
real(pReal), dimension(3,3) :: ori1sym, ori2sym ! symmetrical counterpart of 1st and 2nd orientation respectively
real(pReal) invNorm
integer(pInt) NsymOperations, & ! number of possible symmetry operations
@ -291,7 +291,7 @@ subroutine math_misorientation(axis, angle, rot, ori1, ori2, symmetryType)
call IO_warning(700)
return
endif
allocate(mySymOperations(NsymOperations,3,3))
allocate(mySymOperations(3,3,NsymOperations))
endindex = startindex + NsymOperations - 1_pInt
mySymOperations = symOperations(:,:,startindex:endindex)
@ -300,7 +300,7 @@ subroutine math_misorientation(axis, angle, rot, ori1, ori2, symmetryType)
angle = 2.0_pReal * pi
! apply symmetry operation to 1st orientation
do s1 = 1,NsymOperations
do s1 = 1,NsymOperations
ori1sym = math_mul33x33(mySymOperations(:,:,s1), ori1)
! apply symmetry operation to 2nd orientation
@ -308,34 +308,30 @@ subroutine math_misorientation(axis, angle, rot, ori1, ori2, symmetryType)
ori2sym = math_mul33x33(mySymOperations(:,:,s2), ori2)
! calculate 2 possible net rotations
these_rots(:,:,1) = math_mul33x33(ori2, transpose(ori1sym))
these_rots(:,:,2) = math_mul33x33(ori1, transpose(ori2sym))
this_rot = math_mul33x33(ori1sym, transpose(ori2sym))
! store smallest misorientation for an axis inside standard orientation triangle
do i = 1,2
! calculate rotation axis
invNorm = ( (these_rots(1,2,i) - these_rots(2,1,i))**2.0_pReal &
+ (these_rots(2,3,i) - these_rots(3,2,i))**2.0_pReal &
+ (these_rots(3,1,i) - these_rots(1,3,i))**2.0_pReal ) ** (-0.5_pReal)
this_axis(1) = (these_rots(2,3,i) - these_rots(3,2,i)) * invNorm
this_axis(2) = (these_rots(3,1,i) - these_rots(1,3,i)) * invNorm
this_axis(3) = (these_rots(1,2,i) - these_rots(2,1,i)) * invNorm
if ( (this_axis(1) >= 0.0_pReal) .and. (this_axis(2) >= 0.0_pReal) .and. (this_axis(3) >= 0.0_pReal) &
.and. (this_axis(1) <= this_axis(2)) .and. (this_axis(2) <= this_axis(3)) ) then
! calculate rotation angle
this_angle = acos(0.5_pReal * (ori1sym(1,1) + ori1sym(2,2) + ori1sym(3,3) - 1.0_pReal))
if (abs(this_angle) < angle) then
angle = this_angle
rot = these_rots(:,:,i)
axis = this_axis
endif
! store smallest misorientation for an axis inside standard orientation triangle
! 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
if ( (this_axis(1) >= 0.0_pReal) .and. (this_axis(2) >= 0.0_pReal) .and. (this_axis(3) >= 0.0_pReal) &
.and. (this_axis(1) <= this_axis(2)) .and. (this_axis(2) <= this_axis(3)) ) then
! calculate rotation angle
this_angle = acos(0.5_pReal * (this_rot(1,1) + this_rot(2,2) + this_rot(3,3) - 1.0_pReal))
if (abs(this_angle) < angle) then
angle = this_angle
rot = this_rot
axis = this_axis
endif
enddo
endif
enddo
enddo