| 44 |
|
#include "UseTheForce/DarkSide/lj_interface.h" |
| 45 |
|
#include "UseTheForce/DarkSide/sticky_interface.h" |
| 46 |
|
#include "UseTheForce/ForceFieldFactory.hpp" |
| 47 |
– |
#include "io/DirectionalAtomTypesSectionParser.hpp" |
| 47 |
|
#include "io/BaseAtomTypesSectionParser.hpp" |
| 48 |
|
#include "io/AtomTypesSectionParser.hpp" |
| 50 |
– |
#include "io/LennardJonesAtomTypesSectionParser.hpp" |
| 51 |
– |
#include "io/ChargeAtomTypesSectionParser.hpp" |
| 52 |
– |
#include "io/MultipoleAtomTypesSectionParser.hpp" |
| 49 |
|
#include "io/EAMAtomTypesSectionParser.hpp" |
| 54 |
– |
#include "io/StickyAtomTypesSectionParser.hpp" |
| 55 |
– |
#include "io/BondTypesSectionParser.hpp" |
| 56 |
– |
#include "io/BendTypesSectionParser.hpp" |
| 57 |
– |
#include "io/TorsionTypesSectionParser.hpp" |
| 50 |
|
#include "io/OptionSectionParser.hpp" |
| 51 |
|
#include "UseTheForce/ForceFieldCreator.hpp" |
| 52 |
|
#include "utils/simError.h" |
| 59 |
|
|
| 60 |
|
//the order of adding section parsers are important |
| 61 |
|
//OptionSectionParser must come first to set options for other parsers |
| 70 |
– |
//DirectionalAtomTypesSectionParser should be added before AtomTypesSectionParser Since |
| 71 |
– |
//These two section parsers will actually create "real" AtomTypes (AtomTypesSectionParser will create |
| 72 |
– |
//AtomType and DirectionalAtomTypesSectionParser will creat DirectionalAtomType which is a subclass |
| 73 |
– |
//of AtomType, therefore it should come first). Other AtomTypes Section Parser will not create the |
| 74 |
– |
//"real" AtomType, they only add and set some attribute of the AtomType. Thus their order are not |
| 75 |
– |
//important. AtomTypesSectionParser should be added before other atom type section parsers. |
| 76 |
– |
//Make sure they are added after DirectionalAtomTypesSectionParser and AtomTypesSectionParser. |
| 77 |
– |
//The order of BondTypesSectionParser, BendTypesSectionParser and TorsionTypesSectionParser are |
| 78 |
– |
//not important. |
| 62 |
|
spMan_.push_back(new OptionSectionParser(forceFieldOptions_)); |
| 63 |
|
spMan_.push_back(new BaseAtomTypesSectionParser()); |
| 64 |
|
spMan_.push_back(new AtomTypesSectionParser()); |
| 65 |
|
spMan_.push_back(new EAMAtomTypesSectionParser(forceFieldOptions_)); |
| 83 |
– |
|
| 84 |
– |
|
| 66 |
|
} |
| 67 |
|
|
| 68 |
|
void EAM_FF::parse(const std::string& filename) { |
