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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5100 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2010-10-22 21:25:10 +00:00
parent 8372b98a29
commit b7c21ad2ec
5 changed files with 16 additions and 24 deletions
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11
src/MOLECULE/dihedral_charmm.cpp
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@ -379,13 +379,14 @@ void DihedralCharmm::init_style()
if (weight[i] > 0.0) weightflag = 1;
if (weightflag) {
int itmp;
if (force->pair == NULL)
error->all("Dihedral charmm is incompatible with Pair style");
lj14_1 = (double **) force->pair->extract("lj14_1");
lj14_2 = (double **) force->pair->extract("lj14_2");
lj14_3 = (double **) force->pair->extract("lj14_3");
lj14_4 = (double **) force->pair->extract("lj14_4");
int *ptr = (int *) force->pair->extract("implicit");
lj14_1 = (double **) force->pair->extract("lj14_1",itmp);
lj14_2 = (double **) force->pair->extract("lj14_2",itmp);
lj14_3 = (double **) force->pair->extract("lj14_3",itmp);
lj14_4 = (double **) force->pair->extract("lj14_4",itmp);
int *ptr = (int *) force->pair->extract("implicit",itmp);
if (!lj14_1 || !lj14_2 || !lj14_3 || !lj14_4 || !ptr)
error->all("Dihedral charmm is incompatible with Pair style");
implicit = *ptr;

14
src/MOLECULE/pair_lj_charmm_coul_charmm.cpp
View File

@ -497,12 +497,16 @@ double PairLJCharmmCoulCharmm::single(int i, int j, int itype, int jtype,
/* ---------------------------------------------------------------------- */
void *PairLJCharmmCoulCharmm::extract(char *str)
void *PairLJCharmmCoulCharmm::extract(char *str, int &dim)
{
dim = 2;
if (strcmp(str,"lj14_1") == 0) return (void *) lj14_1;
else if (strcmp(str,"lj14_2") == 0) return (void *) lj14_2;
else if (strcmp(str,"lj14_3") == 0) return (void *) lj14_3;
else if (strcmp(str,"lj14_4") == 0) return (void *) lj14_4;
else if (strcmp(str,"implicit") == 0) return (void *) &implicit;
if (strcmp(str,"lj14_2") == 0) return (void *) lj14_2;
if (strcmp(str,"lj14_3") == 0) return (void *) lj14_3;
if (strcmp(str,"lj14_4") == 0) return (void *) lj14_4;
dim = 0;
if (strcmp(str,"implicit") == 0) return (void *) &implicit;
return NULL;
}

2
src/MOLECULE/pair_lj_charmm_coul_charmm.h
View File

@ -38,7 +38,7 @@ class PairLJCharmmCoulCharmm : public Pair {
void write_restart_settings(FILE *);
void read_restart_settings(FILE *);
virtual double single(int, int, int, int, double, double, double, double &);
virtual void *extract(char *);
virtual void *extract(char *, int &);
protected:
int implicit;

12
src/MOLECULE/pair_lj_charmm_coul_charmm_implicit.cpp
View File

@ -214,15 +214,3 @@ double PairLJCharmmCoulCharmmImplicit::single(int i, int j,
return eng;
}
/* ---------------------------------------------------------------------- */
void *PairLJCharmmCoulCharmmImplicit::extract(char *str)
{
if (strcmp(str,"lj14_1") == 0) return (void *) lj14_1;
else if (strcmp(str,"lj14_2") == 0) return (void *) lj14_2;
else if (strcmp(str,"lj14_3") == 0) return (void *) lj14_3;
else if (strcmp(str,"lj14_4") == 0) return (void *) lj14_4;
else if (strcmp(str,"implicit") == 0) return (void *) &implicit;
return NULL;
}

1
src/MOLECULE/pair_lj_charmm_coul_charmm_implicit.h
View File

@ -29,7 +29,6 @@ class PairLJCharmmCoulCharmmImplicit : public PairLJCharmmCoulCharmm {
PairLJCharmmCoulCharmmImplicit(class LAMMPS *);
void compute(int, int);
double single(int, int, int, int, double, double, double, double &);
void *extract(char *);
};
}