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reaxc_traj.h
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Wed, Aug 21, 16:24
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rLAMMPS lammps
reaxc_traj.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 __TRAJ_H__
#define __TRAJ_H__
#include "reaxc_types.h"
#define MAX_TRJ_LINE_LEN 120
#define MAX_TRJ_BUFFER_SIZE (MAX_TRJ_LINE_LEN * 100)
#define NUM_HEADER_LINES 37
#define HEADER_LINE_LEN 62
#define STR_LINE "%-37s%-24s\n"
#define INT_LINE "%-37s%-24d\n"
#define INT2_LINE "%-36s%-12d,%-12d\n"
#define REAL_LINE "%-37s%-24.3f\n"
#define SCI_LINE "%-37s%-24g\n"
#define REAL3_LINE "%-32s%9.3f,%9.3f,%9.3f\n"
#define INIT_DESC "%9d%3d%9s%10.3f\n"
//AtomID - AtomType, AtomName, AtomMass
#define INIT_DESC_LEN 32
#define SIZE_INFO_LINE2 "%-10d%-10d\n"
#define SIZE_INFO_LEN2 21
#define SIZE_INFO_LINE3 "%-10d%-10d%-10d\n"
#define SIZE_INFO_LEN3 31
#define ATOM_BASIC "%9d%10.3f%10.3f%10.3f%10.3f\n"
//AtomID AtomType (X Y Z) Charge
#define ATOM_BASIC_LEN 50
#define ATOM_wV "%9d%10.3f%10.3f%10.3f%10.3f%10.3f%10.3f%10.3f\n"
//AtomID (X Y Z) (Vx Vy Vz) Charge
#define ATOM_wV_LEN 80
#define ATOM_wF "%9d%10.3f%10.3f%10.3f%10.3f%10.3f%10.3f%10.3f\n"
//AtomID (X Y Z) (Fx Fy Fz) Charge
#define ATOM_wF_LEN 80
#define ATOM_FULL "%9d%10.3f%10.3f%10.3f%10.3f%10.3f%10.3f%10.3f%10.3f%10.3f%10.3f\n"
//AtomID (X Y Z) (Vx Vy Vz) (Fx Fy Fz) Charge
#define ATOM_FULL_LEN 110
#define BOND_BASIC "%9d%9d%10.3f%10.3f\n"
// Atom1 Atom2 Dist Total_BO
#define BOND_BASIC_LEN 39
#define BOND_FULL "%9d%9d%10.3f%10.3f%10.3f%10.3f%10.3f\n"
// Atom1 Atom2 Dist Total_BO BOs BOpi BOpi2
#define BOND_FULL_LEN 69
#define ANGLE_BASIC "%9d%9d%9d%10.3f\n"
// Atom1 Atom2 Atom3 Theta
#define ANGLE_BASIC_LEN 38
enum
ATOM_LINE_OPTS
{
OPT_NOATOM
=
0
,
OPT_ATOM_BASIC
=
4
,
OPT_ATOM_wF
=
5
,
OPT_ATOM_wV
=
6
,
OPT_ATOM_FULL
=
7
,
NR_OPT_ATOM
=
8
};
enum
BOND_LINE_OPTS
{
OPT_NOBOND
,
OPT_BOND_BASIC
,
OPT_BOND_FULL
,
NR_OPT_BOND
};
enum
ANGLE_LINE_OPTS
{
OPT_NOANGLE
,
OPT_ANGLE_BASIC
,
NR_OPT_ANGLE
};
int
Init_Traj
(
reax_system
*
,
control_params
*
,
output_controls
*
,
mpi_datatypes
*
,
char
*
);
int
End_Traj
(
int
,
output_controls
*
);
int
Append_Frame
(
reax_system
*
,
control_params
*
,
simulation_data
*
,
reax_list
**
,
output_controls
*
,
mpi_datatypes
*
);
#endif
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