65 |
|
#include "types/TorsionType.hpp" |
66 |
|
#include "types/InversionType.hpp" |
67 |
|
#include "types/NonBondedInteractionType.hpp" |
68 |
– |
#include "UseTheForce/fForceOptions.h" |
68 |
|
namespace OpenMD { |
69 |
|
|
70 |
|
/** |
137 |
|
unsigned int getNAtomType() { |
138 |
|
return atomTypeCont_.size(); |
139 |
|
} |
140 |
+ |
|
141 |
+ |
AtomTypeContainer* getAtomTypes() { |
142 |
+ |
return &atomTypeCont_; |
143 |
+ |
} |
144 |
+ |
|
145 |
+ |
NonBondedInteractionTypeContainer* getNonBondedInteractionTypes() { |
146 |
+ |
return &nonBondedInteractionTypeCont_; |
147 |
+ |
} |
148 |
|
|
149 |
|
bool addAtomType(const std::string &at, AtomType* atomType); |
150 |
|
|