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LICENSE
LICENSE
 
 
README
README
 
 
compute_ptm_atom.cpp
compute_ptm_atom.cpp
 
 
compute_ptm_atom.h
compute_ptm_atom.h
 
 
ptm_alloy_types.cpp
ptm_alloy_types.cpp
 
 
ptm_alloy_types.h
ptm_alloy_types.h
 
 
ptm_alt_templates.h
ptm_alt_templates.h
 
 
ptm_canonical_coloured.cpp
ptm_canonical_coloured.cpp
 
 
ptm_canonical_coloured.h
ptm_canonical_coloured.h
 
 
ptm_constants.cpp
ptm_constants.cpp
 
 
ptm_constants.h
ptm_constants.h
 
 
ptm_convex_hull_incremental.cpp
ptm_convex_hull_incremental.cpp
 
 
ptm_convex_hull_incremental.h
ptm_convex_hull_incremental.h
 
 
ptm_deformation_gradient.cpp
ptm_deformation_gradient.cpp
 
 
ptm_deformation_gradient.h
ptm_deformation_gradient.h
 
 
ptm_functions.h
ptm_functions.h
 
 
ptm_fundamental_mappings.h
ptm_fundamental_mappings.h
 
 
ptm_graph_data.cpp
ptm_graph_data.cpp
 
 
ptm_graph_data.h
ptm_graph_data.h
 
 
ptm_graph_tools.cpp
ptm_graph_tools.cpp
 
 
ptm_graph_tools.h
ptm_graph_tools.h
 
 
ptm_index.cpp
ptm_index.cpp
 
 
ptm_initialize_data.cpp
ptm_initialize_data.cpp
 
 
ptm_initialize_data.h
ptm_initialize_data.h
 
 
ptm_neighbour_ordering.cpp
ptm_neighbour_ordering.cpp
 
 
ptm_neighbour_ordering.h
ptm_neighbour_ordering.h
 
 
ptm_normalize_vertices.cpp
ptm_normalize_vertices.cpp
 
 
ptm_normalize_vertices.h
ptm_normalize_vertices.h
 
 
ptm_polar.cpp
ptm_polar.cpp
 
 
ptm_polar.h
ptm_polar.h
 
 
ptm_quat.cpp
ptm_quat.cpp
 
 
ptm_quat.h
ptm_quat.h
 
 
ptm_structure_matcher.cpp
ptm_structure_matcher.cpp
 
 
ptm_structure_matcher.h
ptm_structure_matcher.h
 
 
ptm_voronoi_cell.cpp
ptm_voronoi_cell.cpp
 
 
ptm_voronoi_cell.h
ptm_voronoi_cell.h
 
 
ptm_voronoi_config.h
ptm_voronoi_config.h
 
 

README

This package provides the compute ptm/atom command for LAMMPS which implements the
Polyhedral Template Matching algorithm for analysis of molecular dynamics simulation data

The method is currently (Fall 2018) included in OVITO, LAMMPS, and ASAP.

OVITO PTM documentation: http://www.ovito.org/manual/particles.modifiers.polyhedral_template_matching.html

LAMMPS PTM documentation: https://docs.lammps.org/compute_ptm_atom.html

ASAP PTM documentation: http://wiki.fysik.dtu.dk/asap/Local%20crystalline%20order


If you use PTM in a publication, please reference:

Peter Mahler Larsen and Søren Schmidt and Jakob Schiøtz
Robust structural identification via polyhedral template matching
Modelling Simul. Mater. Sci. Eng. 24 (2016) 055007

Article available at:
http://stacks.iop.org/0965-0393/24/i=5/a=055007

Preprint available at:
http://arxiv.org/abs/1603.05143


Contact email: [email protected]