7 #ifndef BALL_MOLMEC_COMMON_PERIODICBOUNDARY_H 8 #define BALL_MOLMEC_COMMON_PERIODICBOUNDARY_H 14 #ifndef BALL_DATATYPE_OPTIONS_H 18 #ifndef BALL_MATHS_SIMPLEBOX3_H 26 class PeriodicBoundary;
152 virtual void clear();
165 Size generateMoleculesVector();
212 Size removeSolvent();
223 bool isEnabled()
const;
234 void updateMolecules();
275 #endif // BALL_MOLMEC_COMMON_PERIODICBOUNDARY_H static const char * PERIODIC_BOX_DISTANCE
Minimum distance between solute molecules and the box in Angstrom.
static const char * PERIODIC_BOX_UPPER
Vector containing the upper corner of the box.
static const char * PERIODIC_BOX_LOWER
Vector containing the lower corner of the box.
static const char * PERIODIC_BOX_SOLVENT_FILE
static const char * PERIODIC_BOX_ENABLED
Bool that indicates whether periodic boundary is enabled or not.
std::vector< AtomIndexPair > AtomIndexArray
static const float PERIODIC_BOX_DISTANCE
Default minimum distance between solute molecules and the box in Angstrom.
static const char * PERIODIC_WATER_FILE
static const char * PERIODIC_BOX_ADD_SOLVENT
Flag to initiate the addition of solvent to the box.
static const char * PERIODIC_BOX_SOLVENT_FILE
std::pair< Size, Size > AtomIndexPair
static const Vector3 PERIODIC_BOX_UPPER
Default vector for the upper corner of the box.
static const char * PERIODIC_BOX_SOLVENT_SOLUTE_DISTANCE
static const char * PERIODIC_WATER_FILE
Default file for default solvent.
static const bool PERIODIC_BOX_ENABLED
Default bool value for periodic boundary (enabled or not)
static const float PERIODIC_BOX_SOLVENT_SOLUTE_DISTANCE
Default minimum distance between solvent and solute for added solvent.
static const bool PERIODIC_BOX_ADD_SOLVENT
Default value of the flag to initiate the addition of solvent to the box.
static const Vector3 PERIODIC_BOX_LOWER
Default vector for the lower corner of the box.
#define BALL_CREATE(name)