From f692566d4343fc45eb15ca13cd46eb7a13c2580a Mon Sep 17 00:00:00 2001 From: sjplimp Date: Mon, 9 Feb 2015 15:29:31 +0000 Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13083 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- src/fix_wall_lj1043.cpp | 8 +++++--- 1 file changed, 5 insertions(+), 3 deletions(-) diff --git a/src/fix_wall_lj1043.cpp b/src/fix_wall_lj1043.cpp index 30bf744c8a..0ef78ec0cd 100644 --- a/src/fix_wall_lj1043.cpp +++ b/src/fix_wall_lj1043.cpp @@ -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;