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reaxc_tool_box.h
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Thu, Aug 22, 13:31

reaxc_tool_box.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 __TOOL_BOX_H_
#define __TOOL_BOX_H_
#include "reaxc_types.h"
#include "reaxc_defs.h"
/* from comm_tools.h */
int SumScan( int, int, int, MPI_Comm );
void SumScanB( int, int, int, int, MPI_Comm, int* );
/* from box.h */
void Transform_to_UnitBox( rvec, simulation_box*, char, rvec );
void Fit_to_Periodic_Box( simulation_box*, rvec* );
void Box_Touch_Point( simulation_box*, ivec, rvec );
int is_Inside_Box( simulation_box*, rvec );
int iown_midpoint( simulation_box*, rvec, rvec );
/* from grid.h */
void GridCell_Closest_Point( grid_cell*, grid_cell*, ivec, ivec, rvec );
void GridCell_to_Box_Points( grid_cell*, ivec, rvec, rvec );
real DistSqr_between_Special_Points( rvec, rvec );
real DistSqr_to_Special_Point( rvec, rvec );
int Relative_Coord_Encoding( ivec );
/* from geo_tools.h */
void Make_Point( real, real, real, rvec* );
int is_Valid_Serial( storage*, int );
int Check_Input_Range( int, int, int, char*, MPI_Comm );
void Trim_Spaces( char* );
/* from system_props.h */
real Get_Time( );
real Get_Timing_Info( real );
void Update_Timing_Info( real*, real* );
/* from io_tools.h */
int Get_Atom_Type( reax_interaction*, char*, MPI_Comm );
char *Get_Element( reax_system*, int );
char *Get_Atom_Name( reax_system*, int );
int Allocate_Tokenizer_Space( char**, char**, char*** );
int Tokenize( char*, char*** );
/* from lammps */
void *smalloc( long, char*, MPI_Comm );
void *scalloc( int, int, char*, MPI_Comm );
void sfree( void*, char* );
#endif

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