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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13083 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2015-02-09 15:29:31 +00:00
parent 9a1e38d645
commit f692566d43
1 changed files with 5 additions and 3 deletions
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8
src/fix_wall_lj1043.cpp
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@ -18,8 +18,10 @@
#include "math.h"
#include "fix_wall_lj1043.h"
#include "atom.h"
#include "math_const.h"
using namespace LAMMPS_NS;
using namespace MathConst;
/* ---------------------------------------------------------------------- */
@ -30,9 +32,9 @@ FixWallLJ1043::FixWallLJ1043(LAMMPS *lmp, int narg, char **arg) :
void FixWallLJ1043::precompute(int m)
{
coeff1[m] = 2.0/5.0 * epsilon[m] * pow(sigma[m],10.0);
coeff2[m] = epsilon[m] * pow(sigma[m],4.0);
coeff3[m] = pow(2.0,1/2.0) / 3 * epsilon[m] * pow(sigma[m],3.0);
coeff1[m] = MY_2PI * 2.0/5.0 * epsilon[m] * pow(sigma[m],10.0);
coeff2[m] = MY_2PI * epsilon[m] * pow(sigma[m],4.0);
coeff3[m] = MY_2PI * pow(2.0,1/2.0) / 3 * epsilon[m] * pow(sigma[m],3.0);
coeff4[m] = 0.61 / pow(2.0,1/2.0) * sigma[m];
coeff5[m] = coeff1[m] * 10.0;
coeff6[m] = coeff2[m] * 4.0;