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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9270 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2013-01-14 15:56:34 +00:00
parent 1087ef306e
commit 4c71fc2311
4 changed files with 20 additions and 15 deletions
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12
src/RIGID/fix_rigid.cpp
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@ -511,12 +511,6 @@ FixRigid::FixRigid(LAMMPS *lmp, int narg, char **arg) :
MINUSPI = -MY_PI; MINUSPI = -MY_PI;
TWOPI = 2.0*MY_PI; TWOPI = 2.0*MY_PI;
// atom style pointers to particles that store extra info
avec_ellipsoid = (AtomVecEllipsoid *) atom->style_match("ellipsoid");
avec_line = (AtomVecLine *) atom->style_match("line");
avec_tri = (AtomVecTri *) atom->style_match("tri");
// print statistics // print statistics
int nsum = 0; int nsum = 0;
@ -599,6 +593,12 @@ void FixRigid::init()
triclinic = domain->triclinic; triclinic = domain->triclinic;
// atom style pointers to particles that store extra info
avec_ellipsoid = (AtomVecEllipsoid *) atom->style_match("ellipsoid");
avec_line = (AtomVecLine *) atom->style_match("line");
avec_tri = (AtomVecTri *) atom->style_match("tri");
// warn if more than one rigid fix // warn if more than one rigid fix
int count = 0; int count = 0;

9
src/compute_property_atom.cpp
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@ -344,6 +344,15 @@ ComputePropertyAtom::~ComputePropertyAtom()
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
void ComputePropertyAtom::init()
{
avec_ellipsoid = (AtomVecEllipsoid *) atom->style_match("ellipsoid");
avec_line = (AtomVecLine *) atom->style_match("line");
avec_tri = (AtomVecTri *) atom->style_match("tri");
}
/* ---------------------------------------------------------------------- */
void ComputePropertyAtom::compute_peratom() void ComputePropertyAtom::compute_peratom()
{ {
invoked_peratom = update->ntimestep; invoked_peratom = update->ntimestep;

2
src/compute_property_atom.h
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@ -28,7 +28,7 @@ class ComputePropertyAtom : public Compute {
public: public:
ComputePropertyAtom(class LAMMPS *, int, char **); ComputePropertyAtom(class LAMMPS *, int, char **);
~ComputePropertyAtom(); ~ComputePropertyAtom();
void init() {} void init();
void compute_peratom(); void compute_peratom();
double memory_usage(); double memory_usage();

12
src/fix_langevin.cpp
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@ -131,14 +131,6 @@ FixLangevin::FixLangevin(LAMMPS *lmp, int narg, char **arg) :
} else error->all(FLERR,"Illegal fix langevin command"); } else error->all(FLERR,"Illegal fix langevin command");
} }
// error check
if (aflag) {
avec = (AtomVecEllipsoid *) atom->style_match("ellipsoid");
if (!avec)
error->all(FLERR,"Fix langevin angmom requires atom style ellipsoid");
}
// set temperature = NULL, user can override via fix_modify if wants bias // set temperature = NULL, user can override via fix_modify if wants bias
id_temp = NULL; id_temp = NULL;
@ -213,6 +205,10 @@ void FixLangevin::init()
} }
if (aflag) { if (aflag) {
avec = (AtomVecEllipsoid *) atom->style_match("ellipsoid");
if (!avec)
error->all(FLERR,"Fix langevin angmom requires atom style ellipsoid");
int *ellipsoid = atom->ellipsoid; int *ellipsoid = atom->ellipsoid;
int *mask = atom->mask; int *mask = atom->mask;
int nlocal = atom->nlocal; int nlocal = atom->nlocal;