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add write_data() support to 4 more dihedral styles, which completes the set

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Axel Kohlmeyer
2018-04-23 16:56:19 -04:00
parent 5bf8e1bc5b
commit 6f9a2245d2
8 changed files with 48 additions and 3 deletions
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9
src/USER-MISC/dihedral_quadratic.cpp
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@ -333,3 +333,12 @@ void DihedralQuadratic::read_restart(FILE *fp)
for (int i = 1; i <= atom->ndihedraltypes; i++) setflag[i] = 1;
}
/* ----------------------------------------------------------------------
proc 0 writes to data file
------------------------------------------------------------------------- */
void DihedralQuadratic::write_data(FILE *fp)
{
for (int i = 1; i <= atom->ndihedraltypes; i++)
fprintf(fp,"%d %g %g \n",i,k[i],phi0[i]*180.0/MY_PI);
}