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reaxc_io_tools.h
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rLAMMPS lammps
reaxc_io_tools.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 __IO_TOOLS_H_
#define __IO_TOOLS_H_
#include "reaxc_types.h"
int
Init_Output_Files
(
reax_system
*
,
control_params
*
,
output_controls
*
,
mpi_datatypes
*
,
char
*
);
int
Close_Output_Files
(
reax_system
*
,
control_params
*
,
output_controls
*
,
mpi_datatypes
*
);
void
Print_Box
(
simulation_box
*
,
char
*
,
FILE
*
);
void
Print_Grid
(
grid
*
,
FILE
*
);
void
Print_GCell_Exchange_Bounds
(
int
,
neighbor_proc
*
);
void
Print_Native_GCells
(
reax_system
*
);
void
Print_All_GCells
(
reax_system
*
);
void
Print_Init_Atoms
(
reax_system
*
,
storage
*
);
void
Print_My_Atoms
(
reax_system
*
);
void
Print_My_Ext_Atoms
(
reax_system
*
);
void
Print_Far_Neighbors
(
reax_system
*
,
reax_list
**
,
control_params
*
);
void
Print_Sparse_Matrix
(
reax_system
*
,
sparse_matrix
*
);
void
Print_Sparse_Matrix2
(
reax_system
*
,
sparse_matrix
*
,
char
*
);
void
Print_Linear_System
(
reax_system
*
,
control_params
*
,
storage
*
,
int
);
void
Print_LinSys_Soln
(
reax_system
*
,
real
*
,
real
*
,
real
*
);
void
Print_Charges
(
reax_system
*
);
void
Print_Bonds
(
reax_system
*
,
reax_list
*
,
char
*
);
void
Print_Bond_List2
(
reax_system
*
,
reax_list
*
,
char
*
);
void
Print_Total_Force
(
reax_system
*
,
simulation_data
*
,
storage
*
);
void
Output_Results
(
reax_system
*
,
control_params
*
,
simulation_data
*
,
reax_list
**
,
output_controls
*
,
mpi_datatypes
*
);
void
fixbond
(
reax_system
*
,
control_params
*
,
simulation_data
*
,
reax_list
**
,
output_controls
*
,
mpi_datatypes
*
);
void
fixspecies
(
reax_system
*
,
control_params
*
,
simulation_data
*
,
reax_list
**
,
output_controls
*
,
mpi_datatypes
*
);
#if defined(DEBUG_FOCUS) || defined(TEST_FORCES) || defined(TEST_ENERGY)
void
Debug_Marker_Bonded
(
output_controls
*
,
int
);
void
Debug_Marker_Nonbonded
(
output_controls
*
,
int
);
void
Print_Near_Neighbors_List
(
reax_system
*
,
reax_list
**
,
control_params
*
,
simulation_data
*
,
output_controls
*
);
void
Print_Far_Neighbors_List
(
reax_system
*
,
reax_list
**
,
control_params
*
,
simulation_data
*
,
output_controls
*
);
void
Print_Bond_List
(
reax_system
*
,
control_params
*
,
simulation_data
*
,
reax_list
**
,
output_controls
*
);
/*void Dummy_Printer( reax_system*, control_params*, simulation_data*,
storage*, reax_list**, output_controls* );
void Print_Bond_Orders( reax_system*, control_params*, simulation_data*,
storage*, reax_list**, output_controls* );
void Print_Bond_Forces( reax_system*, control_params*, simulation_data*,
storage*, reax_list**, output_controls* );
void Print_LonePair_Forces( reax_system*, control_params*, simulation_data*,
storage*, reax_list**, output_controls* );
void Print_OverUnderCoor_Forces( reax_system*, control_params*,
simulation_data*, storage*, reax_list**,
output_controls* );
void Print_Three_Body_Forces( reax_system*, control_params*, simulation_data*,
storage*, reax_list**, output_controls* );
void Print_Hydrogen_Bond_Forces( reax_system*, control_params*,
simulation_data*, storage*, reax_list**,
output_controls* );
void Print_Four_Body_Forces( reax_system*, control_params*, simulation_data*,
storage*, reax_list**, output_controls* );
void Print_vdW_Coulomb_Forces( reax_system*, control_params*,
simulation_data*, storage*, reax_list**,
output_controls* );
void Print_Total_Force( reax_system*, control_params*, simulation_data*,
storage*, reax_list**, output_controls* );
void Compare_Total_Forces( reax_system*, control_params*, simulation_data*,
storage*, reax_list**, output_controls* );*/
//void Print_Total_Force( reax_system*, control_params* );
void
Print_Force_Files
(
reax_system
*
,
control_params
*
,
simulation_data
*
,
storage
*
,
reax_list
**
,
output_controls
*
,
mpi_datatypes
*
);
//void Init_Force_Test_Functions( );
int
fn_qsort_intcmp
(
const
void
*
,
const
void
*
);
void
Print_Far_Neighbors_List
(
reax_system
*
,
reax_list
**
,
control_params
*
,
simulation_data
*
,
output_controls
*
);
void
Print_Near_Neighbors_List
(
reax_system
*
,
reax_list
**
,
control_params
*
,
simulation_data
*
,
output_controls
*
);
void
Print_Bond_List
(
reax_system
*
,
control_params
*
,
simulation_data
*
,
reax_list
**
,
output_controls
*
);
#endif
#endif
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