63 |
|
// Dipoles are given in units of Debye |
64 |
|
// Quadrupoles are given in units of |
65 |
|
// examples: |
66 |
< |
// name d theta phi psi dipole_moment |
67 |
< |
// name s theta phi psi dipole_moment splitdipole_distance |
68 |
< |
// name q theta phi psi Qxx Qyy Qzz |
69 |
< |
// name dq theta phi psi dipole_moment Qxx Qyy Qzz |
70 |
< |
// name sq theta phi psi dipole_moment splitdipole_distance Qxx Qyy Qzz |
66 |
> |
// name d phi theta psi dipole_moment |
67 |
> |
// name s phi theta psi dipole_moment splitdipole_distance |
68 |
> |
// name q phi theta psi Qxx Qyy Qzz |
69 |
> |
// name dq phi theta psi dipole_moment Qxx Qyy Qzz |
70 |
> |
// name sq phi theta psi dipole_moment splitdipole_distance Qxx Qyy Qzz |
71 |
|
|
72 |
|
if (nTokens < 5) { |
73 |
|
sprintf(painCave.errMsg, "MultipoleAtomTypesSectionParser Error: Not enough tokens at line %d\n", |
158 |
|
void MultipoleAtomTypesSectionParser::parseQuadruple(StringTokenizer& tokenizer, |
159 |
|
DirectionalAtomType* dAtomType, int lineNo) { |
160 |
|
int nTokens = tokenizer.countTokens(); |
161 |
< |
if (nTokens < 3) { |
161 |
> |
if (nTokens >= 3) { |
162 |
|
Vector3d Q; |
163 |
|
Q[0] = tokenizer.nextTokenAsDouble(); |
164 |
|
Q[1] = tokenizer.nextTokenAsDouble(); |