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changes for next patch, 2d disc options for spheres, fix external upgrade, bug fixes for fix ave/chunk for density calcs, Aidan doc page citation deconvolution

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This commit is contained in:
Steve Plimpton
2017-03-21 08:56:37 -06:00
parent 145e682ad3
commit dcede304df
112 changed files with 912 additions and 534 deletions
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17
src/fix_nh.cpp
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@ -50,11 +50,12 @@ enum{ISO,ANISO,TRICLINIC};
NVT,NPH,NPT integrators for improved Nose-Hoover equations of motion
---------------------------------------------------------------------- */
FixNH::FixNH(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg),
rfix(NULL), id_dilate(NULL), irregular(NULL), id_temp(NULL), id_press(NULL),
eta(NULL), eta_dot(NULL), eta_dotdot(NULL),
eta_mass(NULL), etap(NULL), etap_dot(NULL), etap_dotdot(NULL),
etap_mass(NULL)
FixNH::FixNH(LAMMPS *lmp, int narg, char **arg) :
Fix(lmp, narg, arg),
rfix(NULL), id_dilate(NULL), irregular(NULL), id_temp(NULL), id_press(NULL),
eta(NULL), eta_dot(NULL), eta_dotdot(NULL),
eta_mass(NULL), etap(NULL), etap_dot(NULL), etap_dotdot(NULL),
etap_mass(NULL)
{
if (narg < 4) error->all(FLERR,"Illegal fix nvt/npt/nph command");
@ -346,6 +347,12 @@ etap_mass(NULL)
fixedpoint[1] = force->numeric(FLERR,arg[iarg+2]);
fixedpoint[2] = force->numeric(FLERR,arg[iarg+3]);
iarg += 4;
// disc keyword is also parsed in fix/nh/sphere
} else if (strcmp(arg[iarg],"disc") == 0) {
iarg++;
} else error->all(FLERR,"Illegal fix nvt/npt/nph command");
}