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 |
|
|