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Viewing changes to src/fix_wall_lj1043.cpp

  • Committer: Package Import Robot
  • Author(s): Anton Gladky
  • Date: 2015-04-29 23:44:49 UTC
  • mfrom: (5.1.3 experimental)
  • Revision ID: package-import@ubuntu.com-20150429234449-mbhy9utku6hp6oq8
Tags: 0~20150313.gitfa668e1-1
Upload into unstable.

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src/fix_wall_lj1043.cpp
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#include "math.h"
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#include "fix_wall_lj1043.h"
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#include "atom.h"
 
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#include "math_const.h"
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using namespace LAMMPS_NS;
 
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using namespace MathConst;
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/* ---------------------------------------------------------------------- */
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void FixWallLJ1043::precompute(int m)
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{
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  coeff1[m] = 2.0/5.0 * epsilon[m] * pow(sigma[m],10.0);
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  coeff2[m] = epsilon[m] * pow(sigma[m],4.0);
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  coeff3[m] = pow(2.0,1/2.0) / 3 * epsilon[m] * pow(sigma[m],3.0);
 
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  coeff1[m] = MY_2PI * 2.0/5.0 * epsilon[m] * pow(sigma[m],10.0);
 
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  coeff2[m] = MY_2PI * epsilon[m] * pow(sigma[m],4.0);
 
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  coeff3[m] = MY_2PI * pow(2.0,1/2.0) / 3 * epsilon[m] * pow(sigma[m],3.0);
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  coeff4[m] = 0.61 / pow(2.0,1/2.0) * sigma[m];
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  coeff5[m] = coeff1[m] * 10.0;
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  coeff6[m] = coeff2[m] * 4.0;