enable lj/cubic for fix adapt
This commit is contained in:
committed by
GitHub
parent
76e3900128
commit
b0ca9ed0d4
@ -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/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 <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 |
|
| :doc:`lj/cut/coul/cut, lj/cut/coul/long, lj/cut/coul/msm <pair_lj_cut_coul>` | epsilon,sigma,coulombic_cutoff | type pairs |
|
||||||
|
|||||||
@ -347,3 +347,13 @@ double PairLJCubic::single(int /*i*/, int /*j*/, int itype, int jtype, double rs
|
|||||||
|
|
||||||
return factor_lj * philj;
|
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;
|
||||||
|
}
|
||||||
|
|||||||
@ -38,6 +38,7 @@ class PairLJCubic : public Pair {
|
|||||||
void write_restart_settings(FILE *) override;
|
void write_restart_settings(FILE *) override;
|
||||||
void read_restart_settings(FILE *) override;
|
void read_restart_settings(FILE *) override;
|
||||||
double single(int, int, int, int, double, double, double, double &) override;
|
double single(int, int, int, int, double, double, double, double &) override;
|
||||||
|
void *extract(const char *, int &) override;
|
||||||
|
|
||||||
protected:
|
protected:
|
||||||
double **cut, **cut_inner, **cut_inner_sq;
|
double **cut, **cut_inner, **cut_inner_sq;
|
||||||
|
|||||||
@ -18,7 +18,9 @@ pair_coeff: ! |
|
|||||||
3 3 0.02 3.2
|
3 3 0.02 3.2
|
||||||
4 4 0.015 3.1
|
4 4 0.015 3.1
|
||||||
5 5 0.015 3.1
|
5 5 0.015 3.1
|
||||||
extract: ! ""
|
extract: ! |
|
||||||
|
epsilon 2
|
||||||
|
sigma 2
|
||||||
natoms: 29
|
natoms: 29
|
||||||
init_vdwl: 166.005266338502
|
init_vdwl: 166.005266338502
|
||||||
init_coul: 0
|
init_coul: 0
|
||||||
|
|||||||
Reference in New Issue
Block a user