diff --git a/doc/src/fix_adapt.rst b/doc/src/fix_adapt.rst index 34e3e450f6..b52662fde2 100644 --- a/doc/src/fix_adapt.rst +++ b/doc/src/fix_adapt.rst @@ -178,6 +178,8 @@ formulas for the meaning of these parameters: +------------------------------------------------------------------------------+--------------------------------------------------+-------------+ | :doc:`lennard/mdf ` | A,B | type pairs | +------------------------------------------------------------------------------+--------------------------------------------------+-------------+ +| :doc:`lj96/cut ` | epsilon,sigma | type pairs | ++------------------------------------------------------------------------------+--------------------------------------------------+-------------+ | :doc:`lj/class2 ` | epsilon,sigma | type pairs | +------------------------------------------------------------------------------+--------------------------------------------------+-------------+ | :doc:`lj/class2/coul/cut, lj/class2/coul/long ` | epsilon,sigma,coulombic_cutoff | type pairs | diff --git a/src/EXTRA-PAIR/pair_lj96_cut.cpp b/src/EXTRA-PAIR/pair_lj96_cut.cpp index dcb8dd1293..516d78cb2e 100644 --- a/src/EXTRA-PAIR/pair_lj96_cut.cpp +++ b/src/EXTRA-PAIR/pair_lj96_cut.cpp @@ -707,3 +707,12 @@ void PairLJ96Cut::born_matrix(int /*i*/, int /*j*/, int itype, int jtype, double du2pair = factor_lj * du2; } +/* ---------------------------------------------------------------------- */ + +void *PairLJ96Cut::extract(const char *str, int &dim) +{ + dim = 2; + if (strcmp(str, "epsilon") == 0) return (void *) epsilon; + if (strcmp(str, "sigma") == 0) return (void *) sigma; + return nullptr; +} diff --git a/src/EXTRA-PAIR/pair_lj96_cut.h b/src/EXTRA-PAIR/pair_lj96_cut.h index 23273b4b04..32ea8653a0 100644 --- a/src/EXTRA-PAIR/pair_lj96_cut.h +++ b/src/EXTRA-PAIR/pair_lj96_cut.h @@ -42,6 +42,7 @@ class PairLJ96Cut : public Pair { void write_data_all(FILE *) override; double single(int, int, int, int, double, double, double, double &) override; void born_matrix(int, int, int, int, double, double, double, double &, double &) override; + void *extract(const char *, int &) override; void compute_inner() override; void compute_middle() override; diff --git a/unittest/force-styles/tests/mol-pair-lj96_cut.yaml b/unittest/force-styles/tests/mol-pair-lj96_cut.yaml index 0d72dcd120..6dd5e88f75 100644 --- a/unittest/force-styles/tests/mol-pair-lj96_cut.yaml +++ b/unittest/force-styles/tests/mol-pair-lj96_cut.yaml @@ -18,7 +18,9 @@ pair_coeff: ! | 3 3 0.03375 3.2 4 4 0.0253125 3.1 5 5 0.0253125 3.1 -extract: ! "" +extract: ! | + epsilon 2 + sigma 2 natoms: 29 init_vdwl: 112.14679117633445 init_coul: 0