| 38 |
|
//in AtomTypeSection, a line at least contains 2 tokens |
| 39 |
|
//atomTypeName and biggest rank |
| 40 |
|
//for the time being, we only support up to quadrupole |
| 41 |
< |
//name 0 charge |
| 42 |
< |
//name 1 charge dipole_moment |
| 43 |
< |
//name 2 chargre dipole_moment Qxx Qyy Qzz |
| 41 |
> |
// "name" must match the name in the AtomTypes section |
| 42 |
> |
// charge is given in units of electrons (1.61 x 10^-19 C) |
| 43 |
> |
// Directionality for dipoles and quadrupoles must be given because the body-fixed |
| 44 |
> |
// reference frame for directional atoms is determined by the *mass* distribution and |
| 45 |
> |
// not by the charge distribution. |
| 46 |
> |
// Dipoles are given in units of Debye |
| 47 |
> |
// Quadrupoles are given in units of |
| 48 |
> |
// name 0 charge |
| 49 |
> |
// name 1 charge |u| [theta phi psi] |
| 50 |
> |
// name 2 charge |u| Qxx Qyy Qzz [theta phi psi] |
| 51 |
|
|
| 52 |
|
if (nTokens < 2) { |
| 53 |
|
std::cerr << "ElectrostaticAtomTypesSectionParser Error: Not enought Tokens at line " << lineNo << std::endl; |
| 60 |
|
if (nTokens < requiredTokens(biggestRank)) { |
| 61 |
|
|
| 62 |
|
} |
| 56 |
– |
|
| 63 |
|
|
| 64 |
|
AtomType* atomType = ff ->getAtomType(atomTypeName); |
| 65 |
|
|
