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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7133 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2011-10-20 00:11:49 +00:00
parent 55b951bed0
commit f90ce18f3d
83 changed files with 293 additions and 271 deletions
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9
src/fix_orient_fcc.cpp
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@ -28,10 +28,12 @@
#include "neigh_request.h"
#include "comm.h"
#include "output.h"
#include "math_const.h"
#include "memory.h"
#include "error.h"
using namespace LAMMPS_NS;
using namespace MathConst;
#define BIG 1000000000
@ -77,7 +79,6 @@ FixOrientFCC::FixOrientFCC(LAMMPS *lmp, int narg, char **arg) :
// initializations
PI = 4.0*atan(1.0);
half_fcc_nn = 6;
use_xismooth = false;
double xicutoff = 1.57;
@ -344,10 +345,10 @@ void FixOrientFCC::post_force(int vflag)
edelta = Vxi;
order[i][1] = 1.0;
} else {
omega = (0.5*PI)*(xi_total-xi0) / (xi1-xi0);
nbr[i].duxi = PI*Vxi*sin(2.0*omega) / (2.0*(xi1-xi0));
omega = MY_PI2*(xi_total-xi0) / (xi1-xi0);
nbr[i].duxi = MY_PI*Vxi*sin(2.0*omega) / (2.0*(xi1-xi0));
edelta = Vxi*(1 - cos(2.0*omega)) / 2.0;
order[i][1] = omega / (0.5*PI);
order[i][1] = omega / MY_PI2;
}
added_energy += edelta;
}