| 897 |
|
excludeOffset += info.nTorsions; |
| 898 |
|
|
| 899 |
|
|
| 900 |
+ |
// send the arrays off to the forceField for init. |
| 901 |
|
|
| 902 |
+ |
the_ff->initializeAtoms( info.nAtoms, info.myAtoms ); |
| 903 |
+ |
the_ff->initializeBonds( info.nBonds, info.myBonds, theBonds ); |
| 904 |
+ |
the_ff->initializeBends( info.nBends, info.myBends, theBends ); |
| 905 |
+ |
the_ff->initializeTorsions( info.nTorsions, info.myTorsions, theTorsions ); |
| 906 |
|
|
| 907 |
|
|
| 908 |
+ |
the_molecules[i].initialize( info ); |
| 909 |
+ |
atomOffset += info.nAtoms; |
| 910 |
+ |
} |
| 911 |
+ |
|
| 912 |
+ |
// clean up the forcefield |
| 913 |
+ |
|
| 914 |
+ |
the_ff->cleanMe(); |
| 915 |
+ |
} |
| 916 |
|
|
| 917 |
|
|
| 918 |
|
|
