| 837 |
|
|
| 838 |
|
default: |
| 839 |
|
sprintf( painCave.errMsg, |
| 840 |
< |
"SimSetup Error: ghostVectorSource was neiter a " |
| 840 |
> |
"SimSetup Error: ghostVectorSource was neither a " |
| 841 |
|
"double nor an int.\n" |
| 842 |
|
"-->Bend[%d] in %s\n", |
| 843 |
|
j, comp_stamps[stampID]->getID() ); |
| 936 |
|
delete[] theBends; |
| 937 |
|
delete[] theTorsions; |
| 938 |
|
} |
| 939 |
+ |
|
| 940 |
+ |
#ifdef IS_MPI |
| 941 |
+ |
sprintf( checkPointMsg, "all molecules initialized succesfully" ); |
| 942 |
+ |
MPIcheckPoint(); |
| 943 |
+ |
#endif // is_mpi |
| 944 |
|
|
| 945 |
|
// clean up the forcefield |
| 946 |
|
the_ff->calcRcut(); |
| 947 |
|
the_ff->cleanMe(); |
| 948 |
+ |
|
| 949 |
|
} |
| 950 |
|
|
| 951 |
|
void SimSetup::initFromBass( void ){ |