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use alternate implementation of numeric conversion functions

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these new functions allow to choose between aborting with Error::one()
and exiting with Error::all(). in the long run those should replace
all of the functions in Force.
This commit is contained in:
Axel Kohlmeyer
2019-07-08 17:40:30 -04:00
parent b469ff6791
commit cfaa537296
36 changed files with 479 additions and 248 deletions
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43
src/atom_vec_ellipsoid.cpp
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@ -27,6 +27,7 @@
#include "math_const.h"
#include "memory.h"
#include "error.h"
#include "utils.h"
using namespace LAMMPS_NS;
using namespace MathConst;
@ -1141,16 +1142,16 @@ void AtomVecEllipsoid::data_atom(double *coord, imageint imagetmp,
if (nlocal == nmax) grow(0);
tag[nlocal] = ATOTAGINT(values[0]);
type[nlocal] = force->inumeric(FLERR,values[1]);
type[nlocal] = utils::inumeric(FLERR,values[1],true,lmp);
if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes)
error->one(FLERR,"Invalid atom type in Atoms section of data file");
ellipsoid[nlocal] = force->inumeric(FLERR,values[2]);
ellipsoid[nlocal] = utils::inumeric(FLERR,values[2],true,lmp);
if (ellipsoid[nlocal] == 0) ellipsoid[nlocal] = -1;
else if (ellipsoid[nlocal] == 1) ellipsoid[nlocal] = 0;
else error->one(FLERR,"Invalid ellipsoidflag in Atoms section of data file");
rmass[nlocal] = force->numeric(FLERR,values[3]);
rmass[nlocal] = utils::numeric(FLERR,values[3],true,lmp);
if (rmass[nlocal] <= 0.0)
error->one(FLERR,"Invalid density in Atoms section of data file");
@ -1178,12 +1179,12 @@ void AtomVecEllipsoid::data_atom(double *coord, imageint imagetmp,
int AtomVecEllipsoid::data_atom_hybrid(int nlocal, char **values)
{
ellipsoid[nlocal] = force->inumeric(FLERR,values[0]);
ellipsoid[nlocal] = utils::inumeric(FLERR,values[0],true,lmp);
if (ellipsoid[nlocal] == 0) ellipsoid[nlocal] = -1;
else if (ellipsoid[nlocal] == 1) ellipsoid[nlocal] = 0;
else error->one(FLERR,"Invalid atom type in Atoms section of data file");
rmass[nlocal] = force->numeric(FLERR,values[1]);
rmass[nlocal] = utils::numeric(FLERR,values[1],true,lmp);
if (rmass[nlocal] <= 0.0)
error->one(FLERR,"Invalid density in Atoms section of data file");
@ -1202,17 +1203,17 @@ void AtomVecEllipsoid::data_atom_bonus(int m, char **values)
if (nlocal_bonus == nmax_bonus) grow_bonus();
double *shape = bonus[nlocal_bonus].shape;
shape[0] = 0.5 * force->numeric(FLERR,values[0]);
shape[1] = 0.5 * force->numeric(FLERR,values[1]);
shape[2] = 0.5 * force->numeric(FLERR,values[2]);
shape[0] = 0.5 * utils::numeric(FLERR,values[0],true,lmp);
shape[1] = 0.5 * utils::numeric(FLERR,values[1],true,lmp);
shape[2] = 0.5 * utils::numeric(FLERR,values[2],true,lmp);
if (shape[0] <= 0.0 || shape[1] <= 0.0 || shape[2] <= 0.0)
error->one(FLERR,"Invalid shape in Ellipsoids section of data file");
double *quat = bonus[nlocal_bonus].quat;
quat[0] = force->numeric(FLERR,values[3]);
quat[1] = force->numeric(FLERR,values[4]);
quat[2] = force->numeric(FLERR,values[5]);
quat[3] = force->numeric(FLERR,values[6]);
quat[0] = utils::numeric(FLERR,values[3],true,lmp);
quat[1] = utils::numeric(FLERR,values[4],true,lmp);
quat[2] = utils::numeric(FLERR,values[5],true,lmp);
quat[3] = utils::numeric(FLERR,values[6],true,lmp);
MathExtra::qnormalize(quat);
// reset ellipsoid mass
@ -1230,12 +1231,12 @@ void AtomVecEllipsoid::data_atom_bonus(int m, char **values)
void AtomVecEllipsoid::data_vel(int m, char **values)
{
v[m][0] = force->numeric(FLERR,values[0]);
v[m][1] = force->numeric(FLERR,values[1]);
v[m][2] = force->numeric(FLERR,values[2]);
angmom[m][0] = force->numeric(FLERR,values[3]);
angmom[m][1] = force->numeric(FLERR,values[4]);
angmom[m][2] = force->numeric(FLERR,values[5]);
v[m][0] = utils::numeric(FLERR,values[0],true,lmp);
v[m][1] = utils::numeric(FLERR,values[1],true,lmp);
v[m][2] = utils::numeric(FLERR,values[2],true,lmp);
angmom[m][0] = utils::numeric(FLERR,values[3],true,lmp);
angmom[m][1] = utils::numeric(FLERR,values[4],true,lmp);
angmom[m][2] = utils::numeric(FLERR,values[5],true,lmp);
}
/* ----------------------------------------------------------------------
@ -1244,9 +1245,9 @@ void AtomVecEllipsoid::data_vel(int m, char **values)
int AtomVecEllipsoid::data_vel_hybrid(int m, char **values)
{
angmom[m][0] = force->numeric(FLERR,values[0]);
angmom[m][1] = force->numeric(FLERR,values[1]);
angmom[m][2] = force->numeric(FLERR,values[2]);
angmom[m][0] = utils::numeric(FLERR,values[0],true,lmp);
angmom[m][1] = utils::numeric(FLERR,values[1],true,lmp);
angmom[m][2] = utils::numeric(FLERR,values[2],true,lmp);
return 3;
}