From 73fe2f79156c3acddfaf7c72173bb02bb0f4244e Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Tue, 22 Apr 2025 11:28:17 -0400 Subject: [PATCH] Update extract(), document, and test --- doc/src/fix_adapt.rst | 2 ++ src/EXTRA-PAIR/pair_lj_pirani.cpp | 5 +++-- unittest/force-styles/tests/mol-pair-lj_pirani.yaml | 7 ++++++- 3 files changed, 11 insertions(+), 3 deletions(-) diff --git a/doc/src/fix_adapt.rst b/doc/src/fix_adapt.rst index 8fb103f5c6..f737fc750f 100644 --- a/doc/src/fix_adapt.rst +++ b/doc/src/fix_adapt.rst @@ -214,6 +214,8 @@ formulas for the meaning of these parameters: +------------------------------------------------------------------------------+--------------------------------------------------+-------------+ | :doc:`lj/mdf ` | epsilon,sigma | type pairs | +------------------------------------------------------------------------------+--------------------------------------------------+-------------+ +| :doc:`lj/pirani ` | alpha, beta, gamma, rm, epsilon | type pairs | ++------------------------------------------------------------------------------+--------------------------------------------------+-------------+ | :doc:`lj/sf/dipole/sf ` | epsilon,sigma,scale | type pairs | +------------------------------------------------------------------------------+--------------------------------------------------+-------------+ | :doc:`lubricate ` | mu | global | diff --git a/src/EXTRA-PAIR/pair_lj_pirani.cpp b/src/EXTRA-PAIR/pair_lj_pirani.cpp index 259355ecd9..b0b5ab2f7a 100644 --- a/src/EXTRA-PAIR/pair_lj_pirani.cpp +++ b/src/EXTRA-PAIR/pair_lj_pirani.cpp @@ -24,7 +24,6 @@ #include "comm.h" #include "error.h" #include "force.h" -#include "math_const.h" #include "math_special.h" #include "memory.h" #include "neigh_list.h" @@ -36,7 +35,6 @@ #include using namespace LAMMPS_NS; -using namespace MathConst; using MathSpecial::square; /* ---------------------------------------------------------------------- */ @@ -883,5 +881,8 @@ void *PairLJPirani::extract(const char *str, int &dim) dim = 2; if (strcmp(str, "alpha") == 0) return (void *) alpha; 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; } diff --git a/unittest/force-styles/tests/mol-pair-lj_pirani.yaml b/unittest/force-styles/tests/mol-pair-lj_pirani.yaml index df56942a8c..d745fd788b 100644 --- a/unittest/force-styles/tests/mol-pair-lj_pirani.yaml +++ b/unittest/force-styles/tests/mol-pair-lj_pirani.yaml @@ -28,7 +28,12 @@ pair_coeff: ! | 4 4 3.0 12.0 7.0 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 -extract: ! "" +extract: | + alpha 2 + beta 2 + gamma 2 + rm 2 + epsilon 2 natoms: 29 init_vdwl: 5331.956709045601 init_coul: 0