compute_temp_cs.h
281b1dc37571lammm-devel

compute_temp_cs.h
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			/* -- c++ -- ----------------------------------------------------------
			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(temp/cs,ComputeTempCS)

			#else

			#ifndef LMP_COMPUTE_TEMP_CS_H
			#define LMP_COMPUTE_TEMP_CS_H

			#include "compute.h"

			namespace LAMMPS_NS {

			class ComputeTempCS : public Compute {
			public:
			ComputeTempCS(class LAMMPS , int, char *);
			~ComputeTempCS();
			void init();
			void setup();
			double compute_scalar();
			void compute_vector();
			double memory_usage();

			void remove_bias(int, double *);
			void remove_bias_all();
			void reapply_bias_all();
			void restore_bias(int, double *);
			void restore_bias_all();

			int pack_reverse_comm(int, int, double *);
			void unpack_reverse_comm(int, int , double );

			private:
			int groupbit_c,groupbit_s;
			int nshells;
			int firstflag;
			int maxatom;
			int cgroup,sgroup;

			double tfactor;
			double **vint;

			char *id_fix;
			class FixStore *fix;

			void dof_compute();
			void vcm_pairs();
			};

			}

			#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 temp/cs used when bonds are not allowed

			This compute only works on pairs of bonded particles.

			E: Cannot find specified group ID for core particles

			Self-explanatory.

			E: Cannot find specified group ID for shell particles

			Self-explanatory.

			E: Compute temp/cs requires ghost atoms store velocity

			Use the comm_modify vel yes command to enable this.

			E: Number of core atoms != number of shell atoms

			There must be a one-to-one pairing of core and shell atoms.

			E: Core/shell partner atom not found

			Could not find one of the atoms in the bond pair.

			E: Core/shell partners were not all found

			Could not find or more atoms in the bond pairs.

			E: Temperature compute degrees of freedom < 0

			This should not happen if you are calculating the temperature
			on a valid set of atoms.

			*/

lammps/src/CORESHELL/compute_temp_cs.h281b1dc37571lammm-devel

compute_temp_cs.hView Options

lammps/src/CORESHELL/compute_temp_cs.h
281b1dc37571lammm-devel

compute_temp_cs.h
View Options