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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14220 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2015-10-30 20:04:06 +00:00
parent 0aa77408f8
commit 354e20f431
1219 changed files with 10111 additions and 10111 deletions
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12
src/fix_wall_lj1043.cpp
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@ -5,7 +5,7 @@
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
@ -15,7 +15,7 @@
Contributing author: Jonathan Lee (Sandia)
------------------------------------------------------------------------- */
#include "math.h"
#include <math.h>
#include "fix_wall_lj1043.h"
#include "atom.h"
#include "math_const.h"
@ -25,7 +25,7 @@ using namespace MathConst;
/* ---------------------------------------------------------------------- */
FixWallLJ1043::FixWallLJ1043(LAMMPS *lmp, int narg, char **arg) :
FixWallLJ1043::FixWallLJ1043(LAMMPS *lmp, int narg, char **arg) :
FixWall(lmp, narg, arg) {}
/* ---------------------------------------------------------------------- */
@ -43,7 +43,7 @@ void FixWallLJ1043::precompute(int m)
double rinv = 1.0/cutoff[m];
double r2inv = rinv*rinv;
double r4inv = r2inv*r2inv;
offset[m] = coeff1[m]*r4inv*r4inv*r2inv - coeff2[m]*r4inv -
offset[m] = coeff1[m]*r4inv*r4inv*r2inv - coeff2[m]*r4inv -
coeff3[m]*pow(cutoff[m]+coeff4[m],-3.0);
}
@ -73,10 +73,10 @@ void FixWallLJ1043::wall_particle(int m, int which, double coord)
r4inv = r2inv*r2inv;
r10inv = r4inv*r4inv*r2inv;
fwall = side * (coeff5[m]*r10inv*rinv - coeff6[m]*r4inv*rinv -
fwall = side * (coeff5[m]*r10inv*rinv - coeff6[m]*r4inv*rinv -
coeff7[m]*pow(delta+coeff4[m],-4.0));
f[i][dim] -= fwall;
ewall[0] += coeff1[m]*r10inv - coeff2[m]*r4inv -
ewall[0] += coeff1[m]*r10inv - coeff2[m]*r4inv -
coeff3[m]*pow(delta+coeff4[m],-3.0) - offset[m];
ewall[m+1] += fwall;
}