removed unused function
were based on/used for deprecated orientation handling
This commit is contained in:
Martin Diehl
parent
be0d961954
commit
7fa979f800
140
src/lattice.f90
140
src/lattice.f90
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@ -502,7 +502,6 @@ module lattice
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public :: &
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public :: &
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lattice_init, &
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lattice_init, &
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lattice_qDisorientation, &
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LATTICE_iso_ID, &
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LATTICE_iso_ID, &
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LATTICE_fcc_ID, &
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LATTICE_fcc_ID, &
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LATTICE_bcc_ID, &
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LATTICE_bcc_ID, &
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@ -529,9 +528,7 @@ module lattice
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lattice_slip_direction, &
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lattice_slip_direction, &
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lattice_slip_transverse
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lattice_slip_transverse
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contains
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contains
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!--------------------------------------------------------------------------------------------------
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!--------------------------------------------------------------------------------------------------
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!> @brief Module initialization
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!> @brief Module initialization
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!--------------------------------------------------------------------------------------------------
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!--------------------------------------------------------------------------------------------------
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@ -827,141 +824,6 @@ pure function lattice_symmetrize33(struct,T33)
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end function lattice_symmetrize33
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end function lattice_symmetrize33
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!--------------------------------------------------------------------------------------------------
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!> @brief figures whether unit quat falls into stereographic standard triangle
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!--------------------------------------------------------------------------------------------------
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logical pure function lattice_qInSST(Q, struct)
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real(pReal), dimension(4), intent(in) :: Q ! orientation
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integer(kind(LATTICE_undefined_ID)), intent(in) :: struct ! lattice structure
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real(pReal), dimension(3) :: Rodrig ! Rodrigues vector of Q
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Rodrig = math_qToRodrig(Q)
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if (any(IEEE_is_NaN(Rodrig))) then
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lattice_qInSST = .false.
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else
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select case (struct)
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case (LATTICE_bcc_ID,LATTICE_fcc_ID)
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lattice_qInSST = Rodrig(1) > Rodrig(2) .and. &
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Rodrig(2) > Rodrig(3) .and. &
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Rodrig(3) > 0.0_pReal
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case (LATTICE_hex_ID)
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lattice_qInSST = Rodrig(1) > sqrt(3.0_pReal)*Rodrig(2) .and. &
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Rodrig(2) > 0.0_pReal .and. &
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Rodrig(3) > 0.0_pReal
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case default
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lattice_qInSST = .true.
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end select
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endif
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end function lattice_qInSST
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!--------------------------------------------------------------------------------------------------
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!> @brief calculates the disorientation for 2 unit quaternions
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!--------------------------------------------------------------------------------------------------
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pure function lattice_qDisorientation(Q1, Q2, struct)
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real(pReal), dimension(4) :: lattice_qDisorientation
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real(pReal), dimension(4), intent(in) :: &
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Q1, & !< 1st orientation
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Q2 !< 2nd orientation
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integer(kind(LATTICE_undefined_ID)), optional, intent(in) :: & !< if given, symmetries between the two orientation will be considered
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struct
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real(pReal), dimension(4) :: dQ,dQsymA,mis
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integer :: i,j,k,s,symmetry
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integer(kind(LATTICE_undefined_ID)) :: myStruct
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integer, dimension(2), parameter :: &
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NsymOperations = [24,12]
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real(pReal), dimension(4,36), parameter :: &
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symOperations = reshape([&
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1.0_pReal, 0.0_pReal, 0.0_pReal, 0.0_pReal, & ! cubic symmetry operations
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0.0_pReal, 0.0_pReal, 1.0_pReal/sqrt(2.0_pReal), 1.0_pReal/sqrt(2.0_pReal), & ! 2-fold symmetry
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0.0_pReal, 1.0_pReal/sqrt(2.0_pReal), 0.0_pReal, 1.0_pReal/sqrt(2.0_pReal), &
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0.0_pReal, 1.0_pReal/sqrt(2.0_pReal), 1.0_pReal/sqrt(2.0_pReal), 0.0_pReal, &
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0.0_pReal, 0.0_pReal, 1.0_pReal/sqrt(2.0_pReal), -1.0_pReal/sqrt(2.0_pReal), &
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0.0_pReal, -1.0_pReal/sqrt(2.0_pReal), 0.0_pReal, 1.0_pReal/sqrt(2.0_pReal), &
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0.0_pReal, 1.0_pReal/sqrt(2.0_pReal), -1.0_pReal/sqrt(2.0_pReal), 0.0_pReal, &
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0.5_pReal, 0.5_pReal, 0.5_pReal, 0.5_pReal, & ! 3-fold symmetry
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-0.5_pReal, 0.5_pReal, 0.5_pReal, 0.5_pReal, &
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0.5_pReal, -0.5_pReal, 0.5_pReal, 0.5_pReal, &
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-0.5_pReal, -0.5_pReal, 0.5_pReal, 0.5_pReal, &
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0.5_pReal, 0.5_pReal, -0.5_pReal, 0.5_pReal, &
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-0.5_pReal, 0.5_pReal, -0.5_pReal, 0.5_pReal, &
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0.5_pReal, 0.5_pReal, 0.5_pReal, -0.5_pReal, &
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-0.5_pReal, 0.5_pReal, 0.5_pReal, -0.5_pReal, &
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1.0_pReal/sqrt(2.0_pReal), 1.0_pReal/sqrt(2.0_pReal), 0.0_pReal, 0.0_pReal, & ! 4-fold symmetry
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0.0_pReal, 1.0_pReal, 0.0_pReal, 0.0_pReal, &
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-1.0_pReal/sqrt(2.0_pReal), 1.0_pReal/sqrt(2.0_pReal), 0.0_pReal, 0.0_pReal, &
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1.0_pReal/sqrt(2.0_pReal), 0.0_pReal, 1.0_pReal/sqrt(2.0_pReal), 0.0_pReal, &
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0.0_pReal, 0.0_pReal, 1.0_pReal, 0.0_pReal, &
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-1.0_pReal/sqrt(2.0_pReal), 0.0_pReal, 1.0_pReal/sqrt(2.0_pReal), 0.0_pReal, &
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1.0_pReal/sqrt(2.0_pReal), 0.0_pReal, 0.0_pReal, 1.0_pReal/sqrt(2.0_pReal), &
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0.0_pReal, 0.0_pReal, 0.0_pReal, 1.0_pReal, &
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-1.0_pReal/sqrt(2.0_pReal), 0.0_pReal, 0.0_pReal, 1.0_pReal/sqrt(2.0_pReal), &
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!
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1.0_pReal, 0.0_pReal, 0.0_pReal, 0.0_pReal, & ! hexagonal symmetry operations
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0.0_pReal, 1.0_pReal, 0.0_pReal, 0.0_pReal, & ! 2-fold symmetry
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0.0_pReal, 0.0_pReal, 1.0_pReal, 0.0_pReal, &
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0.0_pReal, 0.5_pReal, 2.0_pReal/sqrt(3.0_pReal), 0.0_pReal, &
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0.0_pReal, -0.5_pReal, 2.0_pReal/sqrt(3.0_pReal), 0.0_pReal, &
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0.0_pReal, 2.0_pReal/sqrt(3.0_pReal), 0.5_pReal, 0.0_pReal, &
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0.0_pReal, -2.0_pReal/sqrt(3.0_pReal), 0.5_pReal, 0.0_pReal, &
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2.0_pReal/sqrt(3.0_pReal), 0.0_pReal, 0.0_pReal, 0.5_pReal, & ! 6-fold symmetry
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-2.0_pReal/sqrt(3.0_pReal), 0.0_pReal, 0.0_pReal, 0.5_pReal, &
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0.5_pReal, 0.0_pReal, 0.0_pReal, 2.0_pReal/sqrt(3.0_pReal), &
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-0.5_pReal, 0.0_pReal, 0.0_pReal, 2.0_pReal/sqrt(3.0_pReal), &
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0.0_pReal, 0.0_pReal, 0.0_pReal, 1.0_pReal &
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],[4,36]) !< Symmetry operations as quaternions 24 for cubic, 12 for hexagonal = 36
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!--------------------------------------------------------------------------------------------------
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! check if a structure with known symmetries is given
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if (present(struct)) then
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myStruct = struct
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select case (struct)
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case(LATTICE_fcc_ID,LATTICE_bcc_ID)
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symmetry = 1
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case(LATTICE_hex_ID)
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symmetry = 2
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case default
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symmetry = 0
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end select
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else
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symmetry = 0
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myStruct = LATTICE_undefined_ID
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endif
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!--------------------------------------------------------------------------------------------------
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! calculate misorientation, for cubic and hexagonal structure find symmetries
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dQ = math_qMul(math_qConj(Q1),Q2)
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lattice_qDisorientation = dQ
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select case(symmetry)
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case (1,2)
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s = sum(NsymOperations(1:symmetry-1))
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do i = 1,2
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dQ = math_qConj(dQ) ! switch order of "from -- to"
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do j = 1,NsymOperations(symmetry) ! run through first crystal's symmetries
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dQsymA = math_qMul(symOperations(1:4,s+j),dQ) ! apply sym
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do k = 1,NsymOperations(symmetry) ! run through 2nd crystal's symmetries
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mis = math_qMul(dQsymA,symOperations(1:4,s+k)) ! apply sym
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if (mis(1) < 0.0_pReal) & ! want positive angle
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mis = -mis
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if (mis(1)-lattice_qDisorientation(1) > -tol_math_check &
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.and. lattice_qInSST(mis,LATTICE_undefined_ID)) lattice_qDisorientation = mis ! found better one
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enddo; enddo; enddo
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case (0)
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if (lattice_qDisorientation(1) < 0.0_pReal) lattice_qDisorientation = -lattice_qDisorientation ! keep omega within 0 to 180 deg
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end select
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end function lattice_qDisorientation
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!--------------------------------------------------------------------------------------------------
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!--------------------------------------------------------------------------------------------------
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!> @brief Characteristic shear for twinning
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!> @brief Characteristic shear for twinning
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!--------------------------------------------------------------------------------------------------
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!--------------------------------------------------------------------------------------------------
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66
src/math.f90
66
src/math.f90
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@ -1021,59 +1021,6 @@ pure function math_RtoEuler(R)
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end function math_RtoEuler
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end function math_RtoEuler
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!--------------------------------------------------------------------------------------------------
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!> @brief converts a rotation matrix into a quaternion (w+ix+jy+kz)
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!> @details math adopted from http://arxiv.org/pdf/math/0701759v1.pdf
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!--------------------------------------------------------------------------------------------------
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pure function math_RtoQ(R)
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real(pReal), dimension(3,3), intent(in) :: R
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real(pReal), dimension(4) :: absQ, math_RtoQ
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real(pReal) :: max_absQ
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integer, dimension(1) :: largest
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math_RtoQ = 0.0_pReal
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absQ = [+ R(1,1) + R(2,2) + R(3,3), &
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+ R(1,1) - R(2,2) - R(3,3), &
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- R(1,1) + R(2,2) - R(3,3), &
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- R(1,1) - R(2,2) + R(3,3)] + 1.0_pReal
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largest = maxloc(absQ)
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largestComponent: select case(largest(1))
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case (1) largestComponent
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!1----------------------------------
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math_RtoQ(2) = R(3,2) - R(2,3)
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math_RtoQ(3) = R(1,3) - R(3,1)
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math_RtoQ(4) = R(2,1) - R(1,2)
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case (2) largestComponent
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math_RtoQ(1) = R(3,2) - R(2,3)
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!2----------------------------------
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math_RtoQ(3) = R(2,1) + R(1,2)
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math_RtoQ(4) = R(1,3) + R(3,1)
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case (3) largestComponent
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math_RtoQ(1) = R(1,3) - R(3,1)
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math_RtoQ(2) = R(2,1) + R(1,2)
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!3----------------------------------
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math_RtoQ(4) = R(3,2) + R(2,3)
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case (4) largestComponent
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math_RtoQ(1) = R(2,1) - R(1,2)
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math_RtoQ(2) = R(1,3) + R(3,1)
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math_RtoQ(3) = R(2,3) + R(3,2)
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!4----------------------------------
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end select largestComponent
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max_absQ = 0.5_pReal * sqrt(absQ(largest(1)))
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math_RtoQ = math_RtoQ * 0.25_pReal / max_absQ
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math_RtoQ(largest(1)) = max_absQ
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end function math_RtoQ
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!--------------------------------------------------------------------------------------------------
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!--------------------------------------------------------------------------------------------------
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!> @brief rotation matrix from Bunge-Euler (3-1-3) angles (in radians)
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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 rotation matrix is meant to represent a PASSIVE rotation, composed of INTRINSIC
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@ -1153,19 +1100,6 @@ pure function math_axisAngleToR(axis,omega)
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end function math_axisAngleToR
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end function math_axisAngleToR
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!--------------------------------------------------------------------------------------------------
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!> @brief Rodrigues vector (x, y, z) from unit quaternion (w+ix+jy+kz)
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!--------------------------------------------------------------------------------------------------
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pure function math_qToRodrig(Q)
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real(pReal), dimension(4), intent(in) :: Q
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real(pReal), dimension(3) :: math_qToRodrig
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math_qToRodrig = merge(Q(2:4)/Q(1),IEEE_value(1.0_pReal,IEEE_quiet_NaN),abs(Q(1)) > tol_math_check)! NaN for 180 deg since Rodrig is unbound
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end function math_qToRodrig
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!--------------------------------------------------------------------------------------------------
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!--------------------------------------------------------------------------------------------------
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!> @brief draw a random sample from Gauss variable
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!> @brief draw a random sample from Gauss variable
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!--------------------------------------------------------------------------------------------------
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!--------------------------------------------------------------------------------------------------
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