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 |
|
|