getting rid of conversions with unclear behavior
This commit is contained in:
Martin Diehl
parent
76eaa9855f
commit
42fba28fa1
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@ -11,7 +11,8 @@ module lattice
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use IO
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use config
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use math
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use rotations
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implicit none
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private
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@ -916,8 +917,8 @@ function lattice_C66_twin(Ntwin,C66,structure,CoverA)
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real(pReal), intent(in) :: cOverA !< c/a ratio
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real(pReal), dimension(6,6,sum(Ntwin)) :: lattice_C66_twin
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real(pReal),dimension(3,3,sum(Ntwin)) :: coordinateSystem
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real(pReal), dimension(3,3) :: R
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real(pReal), dimension(3,3,sum(Ntwin)):: coordinateSystem
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type(rotation) :: R
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integer :: i
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if (len_trim(structure) /= 3) &
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@ -938,9 +939,10 @@ function lattice_C66_twin(Ntwin,C66,structure,CoverA)
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end select
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do i = 1, sum(Ntwin)
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R = math_axisAngleToR(coordinateSystem(1:3,2,i), PI) ! ToDo: Why always 180 deg?
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lattice_C66_twin(1:6,1:6,i) = math_sym3333to66(math_rotate_forward3333(math_66toSym3333(C66),R))
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call R%fromAxisAnglePair([coordinateSystem(1:3,2,i),PI],P=1) ! ToDo: Why always 180 deg?
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lattice_C66_twin(1:6,1:6,i) = math_sym3333to66(math_rotate_forward3333(math_66toSym3333(C66),R%asRotationMatrix()))
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enddo
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end function lattice_C66_twin
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@ -1000,6 +1002,7 @@ function lattice_C66_trans(Ntrans,C_parent66,structure_target, &
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do i = 1, sum(Ntrans)
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lattice_C66_trans(1:6,1:6,i) = math_sym3333to66(math_rotate_forward3333(C_target_unrotated,Q(1:3,1:3,i)))
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enddo
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end function lattice_C66_trans
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@ -1015,9 +1018,10 @@ function lattice_nonSchmidMatrix(Nslip,nonSchmidCoefficients,sense) result(nonSc
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integer, intent(in) :: sense !< sense (-1,+1)
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real(pReal), dimension(1:3,1:3,sum(Nslip)) :: nonSchmidMatrix
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real(pReal), dimension(1:3,1:3,sum(Nslip)) :: coordinateSystem !< coordinate system of slip system
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real(pReal), dimension(:), allocatable :: direction, normal, np
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integer :: i
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real(pReal), dimension(1:3,1:3,sum(Nslip)) :: coordinateSystem !< coordinate system of slip system
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real(pReal), dimension(3) :: direction, normal, np
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type(rotation) :: R
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integer :: i
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if (abs(sense) /= 1) call IO_error(0,ext_msg='lattice_nonSchmidMatrix')
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@ -1029,7 +1033,9 @@ function lattice_nonSchmidMatrix(Nslip,nonSchmidCoefficients,sense) result(nonSc
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do i = 1,sum(Nslip)
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direction = coordinateSystem(1:3,1,i)
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normal = coordinateSystem(1:3,2,i)
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np = matmul(math_axisAngleToR(direction,60.0_pReal*INRAD), normal)
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call R%fromAxisAnglePair([direction,60.0_pReal],degrees=.true.,P=1)
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np = R%rotVector(normal)
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if (size(nonSchmidCoefficients)>0) nonSchmidMatrix(1:3,1:3,i) = nonSchmidMatrix(1:3,1:3,i) &
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+ nonSchmidCoefficients(1) * math_outer(direction, np)
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if (size(nonSchmidCoefficients)>1) nonSchmidMatrix(1:3,1:3,i) = nonSchmidMatrix(1:3,1:3,i) &
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@ -1044,6 +1050,7 @@ function lattice_nonSchmidMatrix(Nslip,nonSchmidCoefficients,sense) result(nonSc
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if (size(nonSchmidCoefficients)>5) nonSchmidMatrix(1:3,1:3,i) = nonSchmidMatrix(1:3,1:3,i) &
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+ nonSchmidCoefficients(6) * math_outer(direction, direction)
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enddo
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end function lattice_nonSchmidMatrix
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@ -2143,10 +2150,11 @@ subroutine buildTransformationSystem(Q,S,Ntrans,cOverA,a_fcc,a_bcc)
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a_bcc, & !< lattice parameter a for target bcc structure
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a_fcc !< lattice parameter a for parent fcc structure
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real(pReal), dimension(3,3) :: &
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type(rotation) :: &
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R, & !< Pitsch rotation
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B !< Rotation of fcc to Bain coordinate system
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real(pReal), dimension(3,3) :: &
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U, & !< Bain deformation
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B, & !< Rotation of fcc to Bain coordinate system
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ss, sd
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real(pReal), dimension(3) :: &
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x, y, z
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@ -2170,17 +2178,17 @@ subroutine buildTransformationSystem(Q,S,Ntrans,cOverA,a_fcc,a_bcc)
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real(pReal), dimension(4,LATTICE_fcc_Ntrans), parameter :: &
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LATTICE_FCCTOBCC_SYSTEMTRANS = reshape([&
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0.0, 1.0, 0.0, 10.26, & ! Pitsch OR (Ma & Hartmaier 2014, Table 3)
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0.0, 1.0, 0.0, -10.26, &
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0.0,-1.0, 0.0, 10.26, &
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0.0, 0.0, 1.0, 10.26, &
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0.0, 0.0, 1.0, -10.26, &
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0.0, 0.0,-1.0, 10.26, &
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1.0, 0.0, 0.0, 10.26, &
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1.0, 0.0, 0.0, -10.26, &
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-1.0, 0.0, 0.0, 10.26, &
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0.0, 0.0, 1.0, 10.26, &
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0.0, 0.0, 1.0, -10.26, &
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0.0, 0.0,-1.0, 10.26, &
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1.0, 0.0, 0.0, 10.26, &
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1.0, 0.0, 0.0, -10.26, &
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-1.0, 0.0, 0.0, 10.26, &
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0.0, 1.0, 0.0, 10.26, &
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0.0, 1.0, 0.0, -10.26 &
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0.0,-1.0, 0.0, 10.26 &
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],shape(LATTICE_FCCTOBCC_SYSTEMTRANS))
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integer, dimension(9,LATTICE_fcc_Ntrans), parameter :: &
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@ -2220,19 +2228,17 @@ subroutine buildTransformationSystem(Q,S,Ntrans,cOverA,a_fcc,a_bcc)
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if (a_bcc > 0.0_pReal .and. dEq0(cOverA)) then ! fcc -> bcc transformation
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do i = 1,sum(Ntrans)
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R = math_axisAngleToR(lattice_fccTobcc_systemTrans(1:3,i), &
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lattice_fccTobcc_systemTrans(4,i)*INRAD)
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B = math_axisAngleToR(lattice_fccTobcc_bainRot(1:3,i), &
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lattice_fccTobcc_bainRot(4,i)*INRAD)
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x = real(LATTICE_fccTobcc_bainVariant(1:3,i),pReal)
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y = real(LATTICE_fccTobcc_bainVariant(4:6,i),pReal)
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z = real(LATTICE_fccTobcc_bainVariant(7:9,i),pReal)
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call R%fromAxisAnglePair(LATTICE_FCCTOBCC_SYSTEMTRANS(:,i),degrees=.true.,P=1)
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call B%fromAxisAnglePair(LATTICE_FCCTOBCC_BAINROT(:,i), degrees=.true.,P=1)
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x = real(LATTICE_FCCTOBCC_BAINVARIANT(1:3,i),pReal)
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y = real(LATTICE_FCCTOBCC_BAINVARIANT(4:6,i),pReal)
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z = real(LATTICE_FCCTOBCC_BAINVARIANT(7:9,i),pReal)
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U = (a_bcc/a_fcc)*math_outer(x,x) &
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+ (a_bcc/a_fcc)*math_outer(y,y) * sqrt(2.0_pReal) &
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+ (a_bcc/a_fcc)*math_outer(z,z) * sqrt(2.0_pReal)
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Q(1:3,1:3,i) = matmul(R,B)
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S(1:3,1:3,i) = matmul(R,U) - MATH_I3
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Q(1:3,1:3,i) = matmul(R%asRotationMatrix(),B%asRotationMatrix())
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S(1:3,1:3,i) = matmul(R%asRotationMatrix(),U) - MATH_I3
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enddo
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elseif (cOverA > 0.0_pReal .and. dEq0(a_bcc)) then ! fcc -> hex transformation
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ss = MATH_I3
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@ -2242,8 +2248,8 @@ subroutine buildTransformationSystem(Q,S,Ntrans,cOverA,a_fcc,a_bcc)
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sd(3,3) = cOverA/sqrt(8.0_pReal/3.0_pReal)
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do i = 1,sum(Ntrans)
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x = lattice_fccTohex_systemTrans(1:3,i)/norm2(lattice_fccTohex_systemTrans(1:3,i))
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z = lattice_fccTohex_systemTrans(4:6,i)/norm2(lattice_fccTohex_systemTrans(4:6,i))
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x = LATTICE_FCCTOHEX_SYSTEMTRANS(1:3,i)/norm2(LATTICE_FCCTOHEX_SYSTEMTRANS(1:3,i))
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z = LATTICE_FCCTOHEX_SYSTEMTRANS(4:6,i)/norm2(LATTICE_FCCTOHEX_SYSTEMTRANS(4:6,i))
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y = -math_cross(x,z)
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Q(1:3,1,i) = x
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Q(1:3,2,i) = y
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@ -2253,7 +2259,7 @@ subroutine buildTransformationSystem(Q,S,Ntrans,cOverA,a_fcc,a_bcc)
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else
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call IO_error(0) !ToDo: define error
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endif
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end subroutine buildTransformationSystem
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end module lattice
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47
src/math.f90
47
src/math.f90
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@ -968,10 +968,7 @@ end function math_qRot
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!--------------------------------------------------------------------------------------------------
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!> @brief rotation matrix from Bunge-Euler (3-1-3) angles (in radians)
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!> @details rotation matrix is meant to represent a PASSIVE rotation, composed of INTRINSIC
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!> @details rotations around the axes of the details rotating reference frame.
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!> @details similar to eu2om from "D Rowenhorst et al. Consistent representations of and conversions
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!> @details between 3D rotations, Model. Simul. Mater. Sci. Eng. 23-8 (2015)", but R is transposed
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!> @details deprecated
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!--------------------------------------------------------------------------------------------------
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pure function math_EulerToR(Euler)
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@ -1003,48 +1000,6 @@ pure function math_EulerToR(Euler)
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end function math_EulerToR
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!--------------------------------------------------------------------------------------------------
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!> @brief rotation matrix from axis and angle (in radians)
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!> @details rotation matrix is meant to represent a ACTIVE rotation
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!> @details (see http://en.wikipedia.org/wiki/Euler_angles for definitions)
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!> @details formula for active rotation taken from http://mathworld.wolfram.com/RodriguesRotationFormula.html
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!> @details equivalent to eu2om (P=-1) from "D Rowenhorst et al. Consistent representations of and
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!> @details conversions between 3D rotations, Model. Simul. Mater. Sci. Eng. 23-8 (2015)"
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!--------------------------------------------------------------------------------------------------
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pure function math_axisAngleToR(axis,omega)
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real(pReal), dimension(3,3) :: math_axisAngleToR
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real(pReal), dimension(3), intent(in) :: axis
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real(pReal), intent(in) :: omega
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real(pReal), dimension(3) :: n
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real(pReal) :: norm,s,c,c1
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norm = norm2(axis)
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wellDefined: if (norm > 1.0e-8_pReal) then
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n = axis/norm ! normalize axis to be sure
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s = sin(omega)
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c = cos(omega)
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c1 = 1.0_pReal - c
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math_axisAngleToR(1,1) = c + c1*n(1)**2.0_pReal
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math_axisAngleToR(1,2) = c1*n(1)*n(2) - s*n(3)
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math_axisAngleToR(1,3) = c1*n(1)*n(3) + s*n(2)
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math_axisAngleToR(2,1) = c1*n(1)*n(2) + s*n(3)
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math_axisAngleToR(2,2) = c + c1*n(2)**2.0_pReal
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math_axisAngleToR(2,3) = c1*n(2)*n(3) - s*n(1)
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math_axisAngleToR(3,1) = c1*n(1)*n(3) - s*n(2)
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math_axisAngleToR(3,2) = c1*n(2)*n(3) + s*n(1)
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math_axisAngleToR(3,3) = c + c1*n(3)**2.0_pReal
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else wellDefined
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math_axisAngleToR = math_I3
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endif wellDefined
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end function math_axisAngleToR
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!--------------------------------------------------------------------------------------------------
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!> @brief draw a random sample from Gauss variable
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!--------------------------------------------------------------------------------------------------
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