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lammps/src/USER-REAXC/reaxc_io_tools.h
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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* );
#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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