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enable lj/cubic for fix adapt

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This commit is contained in:
Evangelos Voyiatzis
2025-04-01 16:19:37 +02:00
committed by GitHub
parent 76e3900128
commit b0ca9ed0d4
4 changed files with 16 additions and 1 deletions
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2
doc/src/fix_adapt.rst
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@ -184,6 +184,8 @@ formulas for the meaning of these parameters:
+------------------------------------------------------------------------------+--------------------------------------------------+-------------+
| :doc:`lj/class2/coul/cut, lj/class2/coul/long <pair_class2>` | epsilon,sigma,coulombic_cutoff | type pairs |
+------------------------------------------------------------------------------+--------------------------------------------------+-------------+
| :doc:`lj/cubic <pair_lj_cubic>` | epsilon,sigma | type pairs |
+------------------------------------------------------------------------------+--------------------------------------------------+-------------+
| :doc:`lj/cut <pair_lj>` | epsilon,sigma | type pairs |
+------------------------------------------------------------------------------+--------------------------------------------------+-------------+
| :doc:`lj/cut/coul/cut, lj/cut/coul/long, lj/cut/coul/msm <pair_lj_cut_coul>` | epsilon,sigma,coulombic_cutoff | type pairs |

10
src/EXTRA-PAIR/pair_lj_cubic.cpp
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@ -347,3 +347,13 @@ double PairLJCubic::single(int /*i*/, int /*j*/, int itype, int jtype, double rs
return factor_lj * philj;
}
/* ---------------------------------------------------------------------- */
void *PairLJCubic::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;
}

1
src/EXTRA-PAIR/pair_lj_cubic.h
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@ -38,6 +38,7 @@ class PairLJCubic : public Pair {
void write_restart_settings(FILE *) override;
void read_restart_settings(FILE *) override;
double single(int, int, int, int, double, double, double, double &) override;
void *extract(const char *, int &) override;
protected:
double **cut, **cut_inner, **cut_inner_sq;

4
unittest/force-styles/tests/mol-pair-lj_cubic.yaml
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@ -18,7 +18,9 @@ pair_coeff: ! |
3 3 0.02 3.2
4 4 0.015 3.1
5 5 0.015 3.1
extract: ! ""
extract: ! |
epsilon 2
sigma 2
natoms: 29
init_vdwl: 166.005266338502
init_coul: 0