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include example use of PotentialFileReader class

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Axel Kohlmeyer 2020-08-31 07:45:52 -04:00
parent c84033677c
commit c7360fb808
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1 changed files with 47 additions and 4 deletions
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51
doc/src/pg_developer.rst
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@ -1012,10 +1012,53 @@ version while :cpp:class:`LAMMPS_NS::PotentialFileReader` is specialized
to implement the behavior expected for looking up and reading/parsing
files with potential parameters in LAMMPS. The potential file reader
class requires a LAMMPS instance, requires to be run on MPI rank 0 only,
will use the :cpp:func:`utils::get_potential_file_path` function to look up and
open the file, and will call the :cpp:class:`LAMMPS_NS::Error` class in
case of failures to read or to convert numbers, so that LAMMPS will be
aborted.
will use the :cpp:func:`LAMMPS_NS::utils::get_potential_file_path`
function to look up and open the file, and will call the
:cpp:class:`LAMMPS_NS::Error` class in case of failures to read or to
convert numbers, so that LAMMPS will be aborted.
.. code-block:: C++
:caption: Use of PotentialFileReader class in pair style coul/streitz
PotentialFileReader reader(lmp, file, "coul/streitz");
char * line;
while((line = reader.next_line(NPARAMS_PER_LINE))) {
try {
ValueTokenizer values(line);
std::string iname = values.next_string();
int ielement;
for (ielement = 0; ielement < nelements; ielement++)
if (iname == elements[ielement]) break;
if (nparams == maxparam) {
maxparam += DELTA;
params = (Param *) memory->srealloc(params,maxparam*sizeof(Param),
"pair:params");
}
params[nparams].ielement = ielement;
params[nparams].chi = values.next_double();
params[nparams].eta = values.next_double();
params[nparams].gamma = values.next_double();
params[nparams].zeta = values.next_double();
params[nparams].zcore = values.next_double();
} catch (TokenizerException & e) {
error->one(FLERR, e.what());
}
nparams++;
}
A file that would be parsed by the reader code fragment looks like this:
# DATE: 2015-02-19 UNITS: metal CONTRIBUTOR: Ray Shan CITATION: Streitz and Mintmire, Phys Rev B, 50, 11996-12003 (1994)
#
# X (eV) J (eV) gamma (1/\AA) zeta (1/\AA) Z (e)
Al 0.000000 10.328655 0.000000 0.968438 0.763905
O 5.484763 14.035715 0.000000 2.143957 0.000000
----------