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type label for pair e3b oxygen

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This commit is contained in:
Jacob Gissinger
2024-08-06 23:27:34 -04:00
parent 288f0a672d
commit e605c1a62e
2 changed files with 5 additions and 2 deletions
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5
doc/src/pair_e3b.rst
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@ -10,7 +10,7 @@ Syntax
pair_style e3b Otype
* Otype = atom type for oxygen
* Otype = atom type (numeric or type label) for oxygen
.. code-block:: LAMMPS
@ -50,6 +50,9 @@ Examples
pair_style hybrid/overlay e3b 1 lj/cut/tip4p/long 1 2 1 1 0.15 8.5
pair_coeff * * e3b preset 2011
labelmap atom 1 C 2 H 3 O 4 N 5 OW 6 HW
pair_style e3b OW
Used in example input script:
.. parsed-literal::

2
src/EXTRA-PAIR/pair_e3b.cpp
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@ -373,7 +373,7 @@ void PairE3B::allocateE3B()
void PairE3B::settings(int narg, char **arg)
{
if (narg != 1) error->all(FLERR, "Illegal pair_style command");
typeO = utils::inumeric(FLERR, arg[0], false, lmp);
typeO = utils::expand_type_int(FLERR, arg[0], Atom::ATOM, lmp);
}
/* ----------------------------------------------------------------------