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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4232 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2010-06-03 23:52:37 +00:00
parent 3cafb13abe
commit a79fb73584
7 changed files with 1474 additions and 289 deletions
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14
src/compute_property_atom.cpp
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@ -21,15 +21,6 @@
using namespace LAMMPS_NS;
// customize by adding keyword
// same as in dump_custom.cpp
enum{ID,MOL,TYPE,MASS,
X,Y,Z,XS,YS,ZS,XSTRI,YSTRI,ZSTRI,XU,YU,ZU,XUTRI,YUTRI,ZUTRI,IX,IY,IZ,
VX,VY,VZ,FX,FY,FZ,
Q,MUX,MUY,MUZ,RADIUS,OMEGAX,OMEGAY,OMEGAZ,ANGMOMX,ANGMOMY,ANGMOMZ,
QUATW,QUATI,QUATJ,QUATK,TQX,TQY,TQZ};
/* ---------------------------------------------------------------------- */
ComputePropertyAtom::ComputePropertyAtom(LAMMPS *lmp, int narg, char **arg) :
@ -42,6 +33,9 @@ ComputePropertyAtom::ComputePropertyAtom(LAMMPS *lmp, int narg, char **arg) :
if (nvalues == 1) size_peratom_cols = 0;
else size_peratom_cols = nvalues;
// parse input values
// customize a new keyword by adding to if statement
pack_choice = new FnPtrPack[nvalues];
int i;
@ -249,7 +243,7 @@ void ComputePropertyAtom::compute_peratom()
buf = vector;
(this->*pack_choice[0])(0);
} else {
if (array) buf = &array[0][0];
buf = &array[0][0];
for (int n = 0; n < nvalues; n++)
(this->*pack_choice[n])(n);
}