lammps-sys 0.6.0

/*----------------------------------------------------------------------
  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 "reaxc_vector.h"
#include <cmath>
#include "reaxc_defs.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];
}