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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14220 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2015-10-30 20:04:06 +00:00
parent 0aa77408f8
commit 354e20f431
1219 changed files with 10111 additions and 10111 deletions
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10
src/kspace.cpp
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@ -11,8 +11,8 @@
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#include "stdlib.h"
#include "string.h"
#include <stdlib.h>
#include <string.h>
#include "kspace.h"
#include "atom.h"
#include "comm.h"
@ -394,7 +394,7 @@ void KSpace::lamda2xvector(double *lamda, double *v)
/* ----------------------------------------------------------------------
convert a sphere in box coords to an ellipsoid in lamda (0-1)
coords and return the tight (axis-aligned) bounding box, does not
coords and return the tight (axis-aligned) bounding box, does not
preserve vector magnitude
see http://www.loria.fr/~shornus/ellipsoid-bbox.html and
http://yiningkarlli.blogspot.com/2013/02/
@ -412,7 +412,7 @@ void KSpace::kspacebbox(double r, double *b)
xz = h[4];
xy = h[5];
b[0] = r*sqrt(ly*ly*lz*lz + ly*ly*xz*xz - 2.0*ly*xy*xz*yz + lz*lz*xy*xy +
b[0] = r*sqrt(ly*ly*lz*lz + ly*ly*xz*xz - 2.0*ly*xy*xz*yz + lz*lz*xy*xy +
xy*xy*yz*yz)/(lx*ly*lz);
b[1] = r*sqrt(lz*lz + yz*yz)/(ly*lz);
b[2] = r/lz;
@ -551,7 +551,7 @@ void KSpace::modify_params(int narg, char **arg)
} else if (strcmp(arg[iarg],"eigtol") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal kspace_modify command");
splittol = atof(arg[iarg+1]);
if (splittol >= 1.0)
if (splittol >= 1.0)
error->all(FLERR,"Kspace_modify eigtol must be smaller than one");
iarg += 2;
} else if (strcmp(arg[iarg],"pressure/scalar") == 0) {