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Merge pull request #1512 from mkanski/rotate_molecules

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Extend support of "rotate" keyword to all styles of "create_atoms"
This commit is contained in:
Axel Kohlmeyer
2019-07-30 10:53:37 -04:00
committed by GitHub
parent 88523fdd6e d201d6c2d1
commit 3eadfa15ef
2 changed files with 8 additions and 7 deletions
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10
src/create_atoms.cpp
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@ -173,8 +173,6 @@ void CreateAtoms::command(int narg, char **arg)
} else error->all(FLERR,"Illegal create_atoms command");
iarg += 3;
} else if (strcmp(arg[iarg],"rotate") == 0) {
if (style != SINGLE)
error->all(FLERR,"Cannot use create_atoms rotate unless single style");
if (iarg+5 > narg) error->all(FLERR,"Illegal create_atoms command");
double thetaone;
double axisone[3];
@ -675,7 +673,9 @@ void CreateAtoms::add_random()
coord[1] >= sublo[1] && coord[1] < subhi[1] &&
coord[2] >= sublo[2] && coord[2] < subhi[2]) {
if (mode == ATOM) atom->avec->create_atom(ntype,xone);
else add_molecule(xone);
else if (quatone[0] == 0 && quatone[1] == 0 && quatone[2] == 0)
add_molecule(xone);
else add_molecule(xone, quatone);
}
}
@ -829,7 +829,9 @@ void CreateAtoms::add_lattice()
// add the atom or entire molecule to my list of atoms
if (mode == ATOM) atom->avec->create_atom(basistype[m],x);
else add_molecule(x);
else if (quatone[0] == 0 && quatone[1] == 0 && quatone[2] == 0)
add_molecule(x);
else add_molecule(x,quatone);
}
}
}