| # | Line 123 | Line 123 | LJFF::LJFF(){ | |
|---|---|---|
| 123 | char* ffPath_env = "FORCE_PARAM_PATH"; | |
| 124 | char* ffPath; | |
| 125 | char temp[200]; | |
| 126 | – | char errMsg[1000]; |
| 126 | ||
| 127 | headAtomType = NULL; | |
| 128 | currentAtomType = NULL; | |
| # | Line 249 | Line 248 | void LJFF::readParams( void ){ | |
| 248 | info.last = 1; // initialize last to have the last set. | |
| 249 | // if things go well, last will be set to 0 | |
| 250 | ||
| 252 | – | int i; |
| 251 | int identNum; | |
| 252 | ||
| 253 | ||
| # | Line 404 | Line 402 | void LJFF::initializeAtoms( int nAtoms, Atom** the_ato | |
| 402 | // initialize the atoms | |
| 403 | ||
| 404 | ||
| 407 | – | Atom* thisAtom; |
| 408 | – | |
| 405 | for( i=0; i<nAtoms; i++ ){ | |
| 406 | ||
| 407 | currentAtomType = headAtomType->find( the_atoms[i]->getType() ); | |
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