Materials Algorithms Project Crystallography: Subroutines Library

This index contains SUBBROUTINES relating to the modelling of crystallographic phenomena.

Format of documentation within this library.

Subroutines Available

A

MAP_CRYSTAL_ANGLEE

Finds the angle between two vectors.

Language: FORTRAN

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B

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C

MAP_CRYSTAL_CONVERT

Converts the components of a vector from real to reciprocal space, or vice versa.

Language: FORTRAN

MAP_CRYSTAL_CORD

Calculates the coordinate transformation matrix relating two crystals of arbitrary structure.

Language: FORTRAN

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D

MAP_CRYSTAL_DSP

Obtains the spacing of planes, when the Miller indices are not those which are systematically absent.

Language: FORTRAN

MAP_CRYSTAL_DSPACE

Obtains the spacing of planes.

Language: FORTRAN

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E

MAP_CRYSTAL_ED1

Performs electron diffraction analysis in cases where the camera constant is known.

Language: FORTRAN

MAP_CRYSTAL_ED2

Performs electron diffraction analysis in cases where the camera constant is unknown.

Language: FORTRAN

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F

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G

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H

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IJ

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K

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L

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M

MAP_CRYSTAL_MET1

Calculates the metric tensor for a cubic crystal structure.

Language: FORTRAN

MAP_CRYSTAL_MET2

Calculates the metric tensor for a tetragonal crystal structure.

Language: FORTRAN

MAP_CRYSTAL_MET3

Calculates the metric tensor for an orthorhombic crystal structure.

Language: FORTRAN

MAP_CRYSTAL_MET4

Calculates the metric tensor for a hexagonal or trigonal crystal structure.

Language: FORTRAN

MAP_CRYSTAL_MET5

Calculates the metric tensor for a monoclinic crystal structure.

Language: FORTRAN

MAP_CRYSTAL_MET6

Calculates the metric tensor for a triclinic crystal.

Language: FORTRAN

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N

MAP_CRYSTAL_NOTAT1

Converts from four index notation to three index notation for a hexagonal lattice.

Language: FORTRAN

MAP_CRYSTAL_NOTAT2

Converts from three index notation to four index notation for a hexagonal lattice.

Language: FORTRAN

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O

MAP_CRYSTAL_ORIENT

Contains rotation matrices defining the symmetry operations of a cubic lattice.

Language: FORTRAN

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PQ

MAP_CRYSTAL_PAIR

Calculates all 24 symmetry-related axis-angle pairs relating two cubic lattices from an input consisting of a pair of vectors from each crystal and an angle between the two sets.

Language: FORTRAN

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R

MAP_CRYSTAL_ROTAT

Calculates the 23 axis-angle pairs which are equivalent to a given axis-angle pair in a cubic lattice.

Language: FORTRAN

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S

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T

MAP_CRYSTAL_TENSOR1

Calculates the metric tensor and its inverse for a cubic crystal.

Language: FORTRAN

MAP_CRYSTAL_TENSOR2

Calculates the metric tensor and its inverse for a tetragonal crystal.

Language: FORTRAN

MAP_CRYSTAL_TENSOR3

Calculates the metric tensor and its inverse for an orthorhombic crystal.

Language: FORTRAN

MAP_CRYSTAL_TENSOR4

Calculates the metric tensor and its inverse for a hexagonal or trigonal crystal.

Language: FORTRAN

MAP_CRYSTAL_TENSOR5

Calculates the metric tensor and its inverse for a monoclinic crystal.

Language: FORTRAN

MAP_CRYSTAL_TENSOR6

Calculates the metric tensor and its inverse for a triclinic crystal.

Language: FORTRAN

MAP_CRYSTAL_TEST1

Calculates the angle between two reciprocal lattice vectors, and the magnitude of those vectors.

Language: FORTRAN

MAP_CRYSTAL_TEST2

As MAP_CRYSTAL_TEST1.

Language: FORTRAN

MAP_CRYSTAL_TYPE

Checks for systematic absences in various lattice types.

Language: FORTRAN

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UVW

MAP_CRYSTAL_VECMAG

Calculates the magnitude of a vector defined in real space.

Language: FORTRAN

MAP_CRYSTAL_VOL

Calculates the unit cell volume from the metric tensor.

Language: FORTRAN

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XYZ

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