| 1 |
#include <stdlib.h> |
| 2 |
#include <stdio.h> |
| 3 |
#include <string.h> |
| 4 |
#include <iostream> |
| 5 |
|
| 6 |
#include "types/AtomType.hpp" |
| 7 |
#include "utils/simError.h" |
| 8 |
#define __C |
| 9 |
#include "UseTheForce/DarkSide/atype_interface.h" |
| 10 |
|
| 11 |
name_space oopse { |
| 12 |
AtomType::AtomType(){ |
| 13 |
|
| 14 |
// initialize to an error: |
| 15 |
atp_.ident = -1; |
| 16 |
|
| 17 |
// and mass_less: |
| 18 |
mass_ = 0.0; |
| 19 |
|
| 20 |
// atom type is a Tabula Rasa: |
| 21 |
atp_.is_Directional = 0; |
| 22 |
atp_.is_LennardJones = 0; |
| 23 |
atp_.is_Electrostatic = 0; |
| 24 |
atp_.is_Charge = 0; |
| 25 |
atp_.is_Dipole = 0; |
| 26 |
atp_.is_Sticky = 0; |
| 27 |
atp_.is_GayBerne = 0; |
| 28 |
atp_.is_EAM = 0; |
| 29 |
atp_.is_Shape = 0; |
| 30 |
atp_.is_FLARB = 0; |
| 31 |
} |
| 32 |
|
| 33 |
void AtomType::complete() { |
| 34 |
|
| 35 |
int status; |
| 36 |
|
| 37 |
if (name_.empty()) { |
| 38 |
sprintf( painCave.errMsg, |
| 39 |
"Attempting to complete an AtomType without giving " |
| 40 |
"it a name_!\n"); |
| 41 |
painCave.severity = OOPSE_ERROR; |
| 42 |
painCave.isFatal = 1; |
| 43 |
simError(); |
| 44 |
} |
| 45 |
|
| 46 |
if (atp_.ident == -1) { |
| 47 |
sprintf( painCave.errMsg, |
| 48 |
"Attempting to complete AtomType %s without setting the" |
| 49 |
" ident!/n", name_.c_str()); |
| 50 |
painCave.severity = OOPSE_ERROR; |
| 51 |
painCave.isFatal = 1; |
| 52 |
simError(); |
| 53 |
} |
| 54 |
|
| 55 |
status = 0; |
| 56 |
|
| 57 |
makeAtype(&atp_, &status); |
| 58 |
|
| 59 |
if (status != 0) { |
| 60 |
sprintf( painCave.errMsg, |
| 61 |
"Fortran rejected AtomType %s!\n", name_.c_str()); |
| 62 |
painCave.severity = OOPSE_ERROR; |
| 63 |
painCave.isFatal = 1; |
| 64 |
simError(); |
| 65 |
} |
| 66 |
} |
| 67 |
|
| 68 |
void AtomType::addProperty(GenericData* genData) { |
| 69 |
properties_.addProperty(genData); |
| 70 |
} |
| 71 |
|
| 72 |
void AtomType::removeProperty(const std::string& propName) { |
| 73 |
properties_.removeProperty(propName); |
| 74 |
} |
| 75 |
|
| 76 |
void AtomType::clearProperties() { |
| 77 |
properties_.clearProperties(); |
| 78 |
} |
| 79 |
|
| 80 |
std::vector<std::string> AtomType::getPropertyNames() { |
| 81 |
return properties_.getPropertyNames(); |
| 82 |
} |
| 83 |
|
| 84 |
std::vector<GenericData*> AtomType::getProperties() { |
| 85 |
return properties_.getProperties(); |
| 86 |
} |
| 87 |
|
| 88 |
GenericData* AtomType::getPropertyByName(const std::string& propName) { |
| 89 |
return properties_.getPropertyByName(propName); |
| 90 |
} |
| 91 |
} |
