| 98 |
|
|
| 99 |
|
// gather all of the information from the Bass file |
| 100 |
|
|
| 101 |
– |
std::cerr << "gathering info\n"; |
| 102 |
– |
|
| 101 |
|
gatherInfo(); |
| 102 |
|
|
| 103 |
|
// creation of complex system objects |
| 104 |
|
|
| 107 |
– |
std::cerr << "creating system objects\n"; |
| 108 |
– |
|
| 105 |
|
sysObjectsCreation(); |
| 106 |
|
|
| 107 |
|
// check on the post processing info |
| 112 |
– |
|
| 113 |
– |
std::cerr << "performing final info check.\n"; |
| 108 |
|
|
| 109 |
|
finalInfoCheck(); |
| 110 |
|
|
| 111 |
|
// initialize the system coordinates |
| 112 |
|
|
| 119 |
– |
std::cerr << "about to init coords\n"; |
| 120 |
– |
|
| 113 |
|
if( !isInfoArray ) initSystemCoords(); |
| 114 |
|
|
| 115 |
|
// make the output filenames |
| 891 |
|
|
| 892 |
|
char* inName; |
| 893 |
|
|
| 902 |
– |
std::cerr << "Setting atom Coords\n"; |
| 894 |
|
|
| 895 |
|
(info[0].getConfiguration())->createArrays( info[0].n_atoms ); |
| 896 |
|
|
| 903 |
|
if( worldRank == 0 ){ |
| 904 |
|
#endif //is_mpi |
| 905 |
|
inName = globals->getInitialConfig(); |
| 906 |
+ |
double* tempDouble = new double[1000000]; |
| 907 |
|
fileInit = new InitializeFromFile( inName ); |
| 908 |
|
#ifdef IS_MPI |
| 909 |
|
}else fileInit = new InitializeFromFile( NULL ); |
| 1616 |
|
|
| 1617 |
|
// |
| 1618 |
|
nZConstraints = globals->getNzConstraints(); |
| 1619 |
+ |
theInfo.nZconstraints = nZConstraints; |
| 1620 |
+ |
|
| 1621 |
|
zconStamp = globals->getZconStamp(); |
| 1622 |
|
ZConsParaItem tempParaItem; |
| 1623 |
|
|
