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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1268 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2007-12-19 17:20:18 +00:00
parent 985dad5579
commit 399928b9af
1 changed files with 79 additions and 19 deletions
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98
src/read_data.cpp
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@ -940,36 +940,96 @@ void ReadData::scan(int *pbond_per, int *pangle_per,
else if (strcmp(keyword,"Atoms") == 0) skip_lines(natoms);
else if (strcmp(keyword,"Velocities") == 0) skip_lines(natoms);
else if (strcmp(keyword,"Pair Coeffs") == 0) skip_lines(atom->ntypes);
else if (strcmp(keyword,"Bond Coeffs") == 0)
else if (strcmp(keyword,"Pair Coeffs") == 0) {
if (force->pair == NULL)
error->all("Must define pair_style before Pair Coeffs");
skip_lines(atom->ntypes);
} else if (strcmp(keyword,"Bond Coeffs") == 0) {
if (atom->avec->bonds_allow == 0)
error->all("Invalid data file section: Bond Coeffs");
if (force->bond == NULL)
error->all("Must define bond_style before Bond Coeffs");
skip_lines(atom->nbondtypes);
else if (strcmp(keyword,"Angle Coeffs") == 0)
} else if (strcmp(keyword,"Angle Coeffs") == 0) {
if (atom->avec->angles_allow == 0)
error->all("Invalid data file section: Angle Coeffs");
if (force->angle == NULL)
error->all("Must define angle_style before Angle Coeffs");
skip_lines(atom->nangletypes);
else if (strcmp(keyword,"Dihedral Coeffs") == 0)
} else if (strcmp(keyword,"Dihedral Coeffs") == 0) {
skip_lines(atom->ndihedraltypes);
else if (strcmp(keyword,"Improper Coeffs") == 0)
if (atom->avec->dihedrals_allow == 0)
error->all("Invalid data file section: Dihedral Coeffs");
if (force->dihedral == NULL)
error->all("Must define dihedral_style before Dihedral Coeffs");
} else if (strcmp(keyword,"Improper Coeffs") == 0) {
if (atom->avec->impropers_allow == 0)
error->all("Invalid data file section: Improper Coeffs");
if (force->improper == NULL)
error->all("Must define improper_style before Improper Coeffs");
skip_lines(atom->nimpropertypes);
else if (strcmp(keyword,"BondBond Coeffs") == 0)
skip_lines(atom->nangletypes);
else if (strcmp(keyword,"BondAngle Coeffs") == 0)
} else if (strcmp(keyword,"BondBond Coeffs") == 0) {
if (atom->avec->angles_allow == 0)
error->all("Invalid data file section: BondBond Coeffs");
if (force->angle == NULL)
error->all("Must define angle_style before BondBond Coeffs");
skip_lines(atom->nangletypes);
else if (strcmp(keyword,"MiddleBondTorsion Coeffs") == 0)
skip_lines(atom->ndihedraltypes);
else if (strcmp(keyword,"EndBondTorsion Coeffs") == 0)
skip_lines(atom->ndihedraltypes);
else if (strcmp(keyword,"AngleTorsion Coeffs") == 0)
skip_lines(atom->ndihedraltypes);
else if (strcmp(keyword,"AngleAngleTorsion Coeffs") == 0)
skip_lines(atom->ndihedraltypes);
else if (strcmp(keyword,"BondBond13 Coeffs") == 0)
} else if (strcmp(keyword,"BondAngle Coeffs") == 0) {
if (atom->avec->angles_allow == 0)
error->all("Invalid data file section: BondAngle Coeffs");
if (force->angle == NULL)
error->all("Must define angle_style before BondAngle Coeffs");
skip_lines(atom->nangletypes);
} else if (strcmp(keyword,"MiddleBondTorsion Coeffs") == 0) {
if (atom->avec->dihedrals_allow == 0)
error->all("Invalid data file section: MiddleBondTorsion Coeffs");
if (force->dihedral == NULL)
error->all("Must define dihedral_style before MiddleBondTorsion Coeffs");
skip_lines(atom->ndihedraltypes);
else if (strcmp(keyword,"AngleAngle Coeffs") == 0)
} else if (strcmp(keyword,"EndBondTorsion Coeffs") == 0) {
if (atom->avec->dihedrals_allow == 0)
error->all("Invalid data file section: EndBondTorsion Coeffs");
if (force->dihedral == NULL)
error->all("Must define dihedral_style before EndBondTorsion Coeffs");
skip_lines(atom->ndihedraltypes);
} else if (strcmp(keyword,"AngleTorsion Coeffs") == 0) {
if (atom->avec->dihedrals_allow == 0)
error->all("Invalid data file section: AngleTorsion Coeffs");
if (force->dihedral == NULL)
error->all("Must define dihedral_style before AngleTorsion Coeffs");
skip_lines(atom->ndihedraltypes);
} else if (strcmp(keyword,"AngleAngleTorsion Coeffs") == 0) {
if (atom->avec->dihedrals_allow == 0)
error->all("Invalid data file section: AngleAngleTorsion Coeffs");
if (force->dihedral == NULL)
error->all("Must define dihedral_style before AngleAngleTorsion Coeffs");
skip_lines(atom->ndihedraltypes);
} else if (strcmp(keyword,"BondBond13 Coeffs") == 0) {
if (atom->avec->dihedrals_allow == 0)
error->all("Invalid data file section: BondBond13 Coeffs");
if (force->dihedral == NULL)
error->all("Must define dihedral_style before BondBond13 Coeffs");
skip_lines(atom->ndihedraltypes);
} else if (strcmp(keyword,"AngleAngle Coeffs") == 0) {
if (atom->avec->impropers_allow == 0)
error->all("Invalid data file section: AngleAngle Coeffs");
if (force->improper == NULL)
error->all("Must define improper_style before AngleAngle Coeffs");
skip_lines(atom->nimpropertypes);
else if (strcmp(keyword,"Bonds") == 0) {
} else if (strcmp(keyword,"Bonds") == 0) {
for (i = 1; i < cmax; i++) count[i] = 0;
if (force->newton_bond)