| 151 |
|
} else { |
| 152 |
|
int nSets = nTokens / 3; |
| 153 |
|
|
| 154 |
< |
CharmmTorsionType* ctt = new CharmmTorsionType(); |
| 155 |
< |
|
| 154 |
> |
std::vector<CharmmTorsionParameter> parameters; |
| 155 |
|
for (int i = 0; i < nSets; ++i) { |
| 156 |
< |
double kchi = tokenizer.nextTokenAsDouble(); |
| 157 |
< |
int n = tokenizer.nextTokenAsInt(); |
| 158 |
< |
double delta = tokenizer.nextTokenAsDouble(); |
| 159 |
< |
|
| 160 |
< |
ctt->setCharmmTorsionParameter(kchi, n, delta); |
| 156 |
> |
CharmmTorsionParameter currParam; |
| 157 |
> |
currParam.kchi = tokenizer.nextTokenAsDouble(); |
| 158 |
> |
currParam.n = tokenizer.nextTokenAsInt(); |
| 159 |
> |
currParam.delta = tokenizer.nextTokenAsDouble(); |
| 160 |
> |
parameters.push_back(currParam); |
| 161 |
|
} |
| 162 |
+ |
|
| 163 |
+ |
CharmmTorsionType* ctt = new CharmmTorsionType(parameters); |
| 164 |
+ |
|
| 165 |
|
} |
| 166 |
|
|
| 167 |
|
break; |
