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reaxc_vector.cpp
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Fri, Nov 8, 10:11

reaxc_vector.cpp
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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/>.
----------------------------------------------------------------------*/
#include "pair_reax_c.h"
#include "reaxc_vector.h"
void rvec_Copy( rvec dest, rvec src )
{
dest[0] = src[0], dest[1] = src[1], dest[2] = src[2];
}
void rvec_Scale( rvec ret, double c, rvec v )
{
ret[0] = c * v[0], ret[1] = c * v[1], ret[2] = c * v[2];
}
void rvec_Add( rvec ret, rvec v )
{
ret[0] += v[0], ret[1] += v[1], ret[2] += v[2];
}
void rvec_ScaledAdd( rvec ret, double c, rvec v )
{
ret[0] += c * v[0], ret[1] += c * v[1], ret[2] += c * v[2];
}
void rvec_ScaledSum( rvec ret, double c1, rvec v1 ,double c2, rvec v2 )
{
ret[0] = c1 * v1[0] + c2 * v2[0];
ret[1] = c1 * v1[1] + c2 * v2[1];
ret[2] = c1 * v1[2] + c2 * v2[2];
}
double rvec_Dot( rvec v1, rvec v2 )
{
return v1[0]*v2[0] + v1[1]*v2[1] + v1[2]*v2[2];
}
void rvec_iMultiply( rvec r, ivec v1, rvec v2 )
{
r[0] = v1[0] * v2[0];
r[1] = v1[1] * v2[1];
r[2] = v1[2] * v2[2];
}
void rvec_Cross( rvec ret, rvec v1, rvec v2 )
{
ret[0] = v1[1] * v2[2] - v1[2] * v2[1];
ret[1] = v1[2] * v2[0] - v1[0] * v2[2];
ret[2] = v1[0] * v2[1] - v1[1] * v2[0];
}
double rvec_Norm_Sqr( rvec v )
{
return SQR(v[0]) + SQR(v[1]) + SQR(v[2]);
}
double rvec_Norm( rvec v )
{
return sqrt( SQR(v[0]) + SQR(v[1]) + SQR(v[2]) );
}
void rvec_MakeZero( rvec v )
{
v[0] = v[1] = v[2] = 0.000000000000000e+00;
}
void rtensor_MatVec( rvec ret, rtensor m, rvec v )
{
int i;
rvec temp;
if( ret == v )
{
for( i = 0; i < 3; ++i )
temp[i] = m[i][0] * v[0] + m[i][1] * v[1] + m[i][2] * v[2];
for( i = 0; i < 3; ++i )
ret[i] = temp[i];
}
else
{
for( i = 0; i < 3; ++i )
ret[i] = m[i][0] * v[0] + m[i][1] * v[1] + m[i][2] * v[2];
}
}
void rtensor_MakeZero( rtensor t )
{
t[0][0] = t[0][1] = t[0][2] = 0;
t[1][0] = t[1][1] = t[1][2] = 0;
t[2][0] = t[2][1] = t[2][2] = 0;
}
void ivec_MakeZero( ivec v )
{
v[0] = v[1] = v[2] = 0;
}
void ivec_Copy( ivec dest, ivec src )
{
dest[0] = src[0], dest[1] = src[1], dest[2] = src[2];
}
void ivec_Scale( ivec dest, double C, ivec src )
{
dest[0] = (int)(C * src[0]);
dest[1] = (int)(C * src[1]);
dest[2] = (int)(C * src[2]);
}
void ivec_Sum( ivec dest, ivec v1, ivec v2 )
{
dest[0] = v1[0] + v2[0];
dest[1] = v1[1] + v2[1];
dest[2] = v1[2] + v2[2];
}

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