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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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59
src/atom_vec_tri.cpp
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@ -25,6 +25,7 @@
#include "math_const.h"
#include "memory.h"
#include "error.h"
#include "utils.h"
using namespace LAMMPS_NS;
using namespace MathConst;
@ -1436,16 +1437,16 @@ void AtomVecTri::data_atom(double *coord, imageint imagetmp, char **values)
tag[nlocal] = ATOTAGINT(values[0]);
molecule[nlocal] = ATOTAGINT(values[1]);
type[nlocal] = force->inumeric(FLERR,values[2]);
type[nlocal] = utils::inumeric(FLERR,values[2],true,lmp);
if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes)
error->one(FLERR,"Invalid atom type in Atoms section of data file");
tri[nlocal] = force->inumeric(FLERR,values[3]);
tri[nlocal] = utils::inumeric(FLERR,values[3],true,lmp);
if (tri[nlocal] == 0) tri[nlocal] = -1;
else if (tri[nlocal] == 1) tri[nlocal] = 0;
else error->one(FLERR,"Invalid triflag in Atoms section of data file");
rmass[nlocal] = force->numeric(FLERR,values[4]);
rmass[nlocal] = utils::numeric(FLERR,values[4],true,lmp);
if (rmass[nlocal] <= 0.0)
error->one(FLERR,"Invalid density in Atoms section of data file");
@ -1484,12 +1485,12 @@ int AtomVecTri::data_atom_hybrid(int nlocal, char **values)
{
molecule[nlocal] = ATOTAGINT(values[0]);
tri[nlocal] = force->inumeric(FLERR,values[1]);
tri[nlocal] = utils::inumeric(FLERR,values[1],true,lmp);
if (tri[nlocal] == 0) tri[nlocal] = -1;
else if (tri[nlocal] == 1) tri[nlocal] = 0;
else error->one(FLERR,"Invalid atom type in Atoms section of data file");
rmass[nlocal] = force->numeric(FLERR,values[2]);
rmass[nlocal] = utils::numeric(FLERR,values[2],true,lmp);
if (rmass[nlocal] <= 0.0)
error->one(FLERR,"Invalid density in Atoms section of data file");
@ -1513,15 +1514,15 @@ void AtomVecTri::data_atom_bonus(int m, char **values)
if (nlocal_bonus == nmax_bonus) grow_bonus();
double c1[3],c2[3],c3[3];
c1[0] = force->numeric(FLERR,values[0]);
c1[1] = force->numeric(FLERR,values[1]);
c1[2] = force->numeric(FLERR,values[2]);
c2[0] = force->numeric(FLERR,values[3]);
c2[1] = force->numeric(FLERR,values[4]);
c2[2] = force->numeric(FLERR,values[5]);
c3[0] = force->numeric(FLERR,values[6]);
c3[1] = force->numeric(FLERR,values[7]);
c3[2] = force->numeric(FLERR,values[8]);
c1[0] = utils::numeric(FLERR,values[0],true,lmp);
c1[1] = utils::numeric(FLERR,values[1],true,lmp);
c1[2] = utils::numeric(FLERR,values[2],true,lmp);
c2[0] = utils::numeric(FLERR,values[3],true,lmp);
c2[1] = utils::numeric(FLERR,values[4],true,lmp);
c2[2] = utils::numeric(FLERR,values[5],true,lmp);
c3[0] = utils::numeric(FLERR,values[6],true,lmp);
c3[1] = utils::numeric(FLERR,values[7],true,lmp);
c3[2] = utils::numeric(FLERR,values[8],true,lmp);
// check for duplicate points
@ -1641,15 +1642,15 @@ void AtomVecTri::data_atom_bonus(int m, char **values)
void AtomVecTri::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]);
omega[m][0] = force->numeric(FLERR,values[3]);
omega[m][1] = force->numeric(FLERR,values[4]);
omega[m][2] = force->numeric(FLERR,values[5]);
angmom[m][0] = force->numeric(FLERR,values[6]);
angmom[m][1] = force->numeric(FLERR,values[7]);
angmom[m][2] = force->numeric(FLERR,values[8]);
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);
omega[m][0] = utils::numeric(FLERR,values[3],true,lmp);
omega[m][1] = utils::numeric(FLERR,values[4],true,lmp);
omega[m][2] = utils::numeric(FLERR,values[5],true,lmp);
angmom[m][0] = utils::numeric(FLERR,values[6],true,lmp);
angmom[m][1] = utils::numeric(FLERR,values[7],true,lmp);
angmom[m][2] = utils::numeric(FLERR,values[8],true,lmp);
}
/* ----------------------------------------------------------------------
@ -1658,12 +1659,12 @@ void AtomVecTri::data_vel(int m, char **values)
int AtomVecTri::data_vel_hybrid(int m, char **values)
{
omega[m][0] = force->numeric(FLERR,values[0]);
omega[m][1] = force->numeric(FLERR,values[1]);
omega[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]);
omega[m][0] = utils::numeric(FLERR,values[0],true,lmp);
omega[m][1] = utils::numeric(FLERR,values[1],true,lmp);
omega[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);
return 6;
}