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Update extract(), document, and test

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This commit is contained in:
Axel Kohlmeyer
2025-04-22 11:28:17 -04:00
parent d10e5dded2
commit 73fe2f7915
3 changed files with 11 additions and 3 deletions
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2
doc/src/fix_adapt.rst
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@ -214,6 +214,8 @@ formulas for the meaning of these parameters:
+------------------------------------------------------------------------------+--------------------------------------------------+-------------+ +------------------------------------------------------------------------------+--------------------------------------------------+-------------+
| :doc:`lj/mdf <pair_mdf>` | epsilon,sigma | type pairs | | :doc:`lj/mdf <pair_mdf>` | epsilon,sigma | type pairs |
+------------------------------------------------------------------------------+--------------------------------------------------+-------------+ +------------------------------------------------------------------------------+--------------------------------------------------+-------------+
| :doc:`lj/pirani <pair_lj_pirani>` | alpha, beta, gamma, rm, epsilon | type pairs |
+------------------------------------------------------------------------------+--------------------------------------------------+-------------+
| :doc:`lj/sf/dipole/sf <pair_dipole>` | epsilon,sigma,scale | type pairs | | :doc:`lj/sf/dipole/sf <pair_dipole>` | epsilon,sigma,scale | type pairs |
+------------------------------------------------------------------------------+--------------------------------------------------+-------------+ +------------------------------------------------------------------------------+--------------------------------------------------+-------------+
| :doc:`lubricate <pair_lubricate>` | mu | global | | :doc:`lubricate <pair_lubricate>` | mu | global |

5
src/EXTRA-PAIR/pair_lj_pirani.cpp
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@ -24,7 +24,6 @@
#include "comm.h" #include "comm.h"
#include "error.h" #include "error.h"
#include "force.h" #include "force.h"
#include "math_const.h"
#include "math_special.h" #include "math_special.h"
#include "memory.h" #include "memory.h"
#include "neigh_list.h" #include "neigh_list.h"
@ -36,7 +35,6 @@
#include <cstring> #include <cstring>
using namespace LAMMPS_NS; using namespace LAMMPS_NS;
using namespace MathConst;
using MathSpecial::square; using MathSpecial::square;
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
@ -883,5 +881,8 @@ void *PairLJPirani::extract(const char *str, int &dim)
dim = 2; dim = 2;
if (strcmp(str, "alpha") == 0) return (void *) alpha; if (strcmp(str, "alpha") == 0) return (void *) alpha;
if (strcmp(str, "beta") == 0) return (void *) beta; if (strcmp(str, "beta") == 0) return (void *) beta;
if (strcmp(str, "gamma") == 0) return (void *) gamma;
if (strcmp(str, "rm") == 0) return (void *) rm;
if (strcmp(str, "epsilon") == 0) return (void *) epsilon;
return nullptr; return nullptr;
} }

7
unittest/force-styles/tests/mol-pair-lj_pirani.yaml
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@ -28,7 +28,12 @@ pair_coeff: ! |
4 4 3.0 12.0 7.0 3.1 0.015 4 4 3.0 12.0 7.0 3.1 0.015
4 5 1.0 11.0 6.0 3.1 0.015 4 5 1.0 11.0 6.0 3.1 0.015
5 5 1.0 10.0 6.0 3.1 0.015 5 5 1.0 10.0 6.0 3.1 0.015
extract: ! "" extract: |
alpha 2
beta 2
gamma 2
rm 2
epsilon 2
natoms: 29 natoms: 29
init_vdwl: 5331.956709045601 init_vdwl: 5331.956709045601
init_coul: 0 init_coul: 0