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reaxc_system_props.h
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Thu, Jul 4, 01:24
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Sat, Jul 6, 01:24 (2 d)
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rLAMMPS lammps
reaxc_system_props.h
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/*----------------------------------------------------------------------
PuReMD - Purdue ReaxFF Molecular Dynamics Program
Copyright (2010) Purdue University
Hasan Metin Aktulga, hmaktulga@lbl.gov
Joseph Fogarty, jcfogart@mail.usf.edu
Sagar Pandit, pandit@usf.edu
Ananth Y Grama, ayg@cs.purdue.edu
Please cite the related publication:
H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama,
"Parallel Reactive Molecular Dynamics: Numerical Methods and
Algorithmic Techniques", Parallel Computing, in press.
This program is free software; you can redistribute it and/or
modify it under the terms of the GNU General Public License as
published by the Free Software Foundation; either version 2 of
the License, or (at your option) any later version.
This program is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
See the GNU General Public License for more details:
<http://www.gnu.org/licenses/>.
----------------------------------------------------------------------*/
#ifndef __SYSTEM_PROP_H_
#define __SYSTEM_PROP_H_
#include "reaxc_types.h"
void
Temperature_Control
(
control_params
*
,
simulation_data
*
);
void
Compute_Kinetic_Energy
(
reax_system
*
,
simulation_data
*
,
MPI_Comm
);
void
Compute_System_Energy
(
reax_system
*
,
simulation_data
*
,
MPI_Comm
);
void
Compute_Total_Mass
(
reax_system
*
,
simulation_data
*
,
MPI_Comm
);
void
Compute_Center_of_Mass
(
reax_system
*
,
simulation_data
*
,
mpi_datatypes
*
,
MPI_Comm
);
void
Compute_Pressure
(
reax_system
*
,
control_params
*
,
simulation_data
*
,
mpi_datatypes
*
);
//void Compute_Pressure( reax_system*, simulation_data* );
#endif
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