compute_property_local.h
fe17fe1eb6adlammm-master

compute_property_local.h
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			/* ----------------------------------------------------------------------
			LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
			http://lammps.sandia.gov, Sandia National Laboratories
			Steve Plimpton, sjplimp@sandia.gov

			Copyright (2003) Sandia Corporation. Under the terms of Contract
			DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
			certain rights in this software. This software is distributed under
			the GNU General Public License.

			See the README file in the top-level LAMMPS directory.
			------------------------------------------------------------------------- */

			#ifdef COMPUTE_CLASS

			ComputeStyle(property/local,ComputePropertyLocal)

			#else

			#ifndef LMP_COMPUTE_PROPERTY_LOCAL_H
			#define LMP_COMPUTE_PROPERTY_LOCAL_H

			#include "compute.h"

			namespace LAMMPS_NS {

			class ComputePropertyLocal : public Compute {
			public:
			ComputePropertyLocal(class LAMMPS , int, char *);
			~ComputePropertyLocal();
			void init();
			void init_list(int, class NeighList *);
			void compute_local();
			double memory_usage();

			private:
			int nvalues,kindflag;

			int nmax;
			double *vector;
			double **array;
			double *buf;

			class NeighList *list;

			int ncount;
			int **indices;

			int count_pairs(int, int);
			int count_bonds(int);
			int count_angles(int);
			int count_dihedrals(int);
			int count_impropers(int);
			void reallocate(int);

			typedef void (ComputePropertyLocal::*FnPtrPack)(int);
			FnPtrPack *pack_choice; // ptrs to pack functions

			void pack_patom1(int);
			void pack_patom2(int);

			void pack_batom1(int);
			void pack_batom2(int);
			void pack_btype(int);

			void pack_aatom1(int);
			void pack_aatom2(int);
			void pack_aatom3(int);
			void pack_atype(int);

			void pack_datom1(int);
			void pack_datom2(int);
			void pack_datom3(int);
			void pack_datom4(int);
			void pack_dtype(int);

			void pack_iatom1(int);
			void pack_iatom2(int);
			void pack_iatom3(int);
			void pack_iatom4(int);
			void pack_itype(int);
			};

			}

			#endif
			#endif

			/* ERROR/WARNING messages:

			E: Illegal ... command

			Self-explanatory. Check the input script syntax and compare to the
			documentation for the command. You can use -echo screen as a
			command-line option when running LAMMPS to see the offending line.

			E: Compute property/local cannot use these inputs together

			Only inputs that generate the same number of datums can be used
			togther. E.g. bond and angle quantities cannot be mixed.

			E: Invalid keyword in compute property/local command

			Self-explanatory.

			E: Compute property/local for property that isn't allocated

			Self-explanatory.

			E: No pair style is defined for compute property/local

			Self-explanatory.

			E: Pair style does not support compute property/local

			The pair style does not have a single() function, so it can
			not be invoked by fix bond/swap.

			*/

lammps/src/compute_property_local.hfe17fe1eb6adlammm-master

compute_property_local.hView Options

lammps/src/compute_property_local.h
fe17fe1eb6adlammm-master

compute_property_local.h
View Options