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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15240 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2016-07-01 21:27:04 +00:00
parent f0179f6f90
commit 29e64df1ba
4 changed files with 18 additions and 5 deletions
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12
src/CLASS2/dihedral_class2.cpp
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@ -662,7 +662,8 @@ void DihedralClass2::coeff(int narg, char **arg)
}
} else if (strcmp(arg[1],"ebt") == 0) {
if (narg != 10) error->all(FLERR,"Incorrect args for dihedral coefficients");
if (narg != 10)
error->all(FLERR,"Incorrect args for dihedral coefficients");
double f1_1_one = force->numeric(FLERR,arg[2]);
double f2_1_one = force->numeric(FLERR,arg[3]);
@ -687,7 +688,8 @@ void DihedralClass2::coeff(int narg, char **arg)
}
} else if (strcmp(arg[1],"at") == 0) {
if (narg != 10) error->all(FLERR,"Incorrect args for dihedral coefficients");
if (narg != 10)
error->all(FLERR,"Incorrect args for dihedral coefficients");
double f1_1_one = force->numeric(FLERR,arg[2]);
double f2_1_one = force->numeric(FLERR,arg[3]);
@ -924,8 +926,10 @@ void DihedralClass2::read_restart(FILE *fp)
void DihedralClass2::write_data(FILE *fp)
{
for (int i = 1; i <= atom->ndihedraltypes; i++)
fprintf(fp,"%d %g %g %g %g %g %g\n",
i,k1[i],phi1[i],k2[i],phi2[i],k3[i],phi3[i]);
fprintf(fp,"%d %g %g %g %g %g %g\n",i,
k1[i],phi1[i]*180.0/MY_PI,
k2[i],phi2[i]*180.0/MY_PI,
k3[i],phi3[i]*180.0/MY_PI);
fprintf(fp,"\nAngleAngleTorsion Coeffs\n\n");
for (int i = 1; i <= atom->ndihedraltypes; i++)

6
src/atom_vec_line.cpp
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@ -178,7 +178,7 @@ void AtomVecLine::copy(int i, int j, int delflag)
/* ----------------------------------------------------------------------
copy bonus data from I to J, effectively deleting the J entry
also reset ine that points to I to now point to J
also reset line that points to I to now point to J
------------------------------------------------------------------------- */
void AtomVecLine::copy_bonus(int i, int j)
@ -195,6 +195,10 @@ void AtomVecLine::copy_bonus(int i, int j)
void AtomVecLine::clear_bonus()
{
nghost_bonus = 0;
if (atom->nextra_grow)
for (int iextra = 0; iextra < atom->nextra_grow; iextra++)
modify->fix[atom->extra_grow[iextra]]->clear_bonus();
}
/* ----------------------------------------------------------------------

4
src/atom_vec_tri.cpp
View File

@ -206,6 +206,10 @@ void AtomVecTri::copy_bonus(int i, int j)
void AtomVecTri::clear_bonus()
{
nghost_bonus = 0;
if (atom->nextra_grow)
for (int iextra = 0; iextra < atom->nextra_grow; iextra++)
modify->fix[atom->extra_grow[iextra]]->clear_bonus();
}
/* ----------------------------------------------------------------------

1
src/fix.h
View File

@ -136,6 +136,7 @@ class Fix : protected Pointers {
virtual void set_arrays(int) {}
virtual void update_arrays(int, int) {}
virtual void set_molecule(int, tagint, int, double *, double *, double *) {}
virtual void clear_bonus() {}
virtual int pack_border(int, int *, double *) {return 0;}
virtual int unpack_border(int, int, double *) {return 0;}