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reaxc_tool_box.h
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rLAMMPS lammps
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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