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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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7
src/compute_rdf.cpp
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@ -28,10 +28,12 @@
#include "neigh_request.h"
#include "neigh_list.h"
#include "group.h"
#include "math_const.h"
#include "memory.h"
#include "error.h"
using namespace LAMMPS_NS;
using namespace MathConst;
/* ---------------------------------------------------------------------- */
@ -267,10 +269,9 @@ void ComputeRDF::compute_array()
// assuming J atoms are at uniform density
double constant,nideal,gr,ncoord,rlower,rupper;
double PI = 4.0*atan(1.0);
if (domain->dimension == 3) {
constant = 4.0*PI / (3.0*domain->xprd*domain->yprd*domain->zprd);
constant = 4.0*MY_PI / (3.0*domain->xprd*domain->yprd*domain->zprd);
for (m = 0; m < npairs; m++) {
ncoord = 0.0;
@ -289,7 +290,7 @@ void ComputeRDF::compute_array()
}
} else {
constant = PI / (domain->xprd*domain->yprd);
constant = MY_PI / (domain->xprd*domain->yprd);
for (m = 0; m < npairs; m++) {
ncoord = 0.0;