#include <BALL/VIEW/DIALOGS/molecularDynamicsDialog.h>
Dialog for performing MD simulations
BALL::VIEW::MolecularDynamicsDialog::MolecularDynamicsDialog | ( | QWidget * | parent = NULL , |
const char * | name = "MolecularDynamicsDialog" |
||
) |
virtual BALL::VIEW::MolecularDynamicsDialog::~MolecularDynamicsDialog | ( | ) | [virtual] |
virtual void BALL::VIEW::MolecularDynamicsDialog::accept | ( | ) | [virtual, slot] |
void BALL::VIEW::MolecularDynamicsDialog::advancedOptions | ( | ) | [protected, slot] |
void BALL::VIEW::MolecularDynamicsDialog::chooseDCDFile | ( | ) | [protected, slot] |
virtual void BALL::VIEW::MolecularDynamicsDialog::enableDCDFileSelected | ( | ) | [protected, virtual, slot] |
String BALL::VIEW::MolecularDynamicsDialog::getDCDFile | ( | ) | const |
Size BALL::VIEW::MolecularDynamicsDialog::getNumberOfSteps | ( | ) | const |
float BALL::VIEW::MolecularDynamicsDialog::getSimulationTime | ( | ) | const |
Size BALL::VIEW::MolecularDynamicsDialog::getStepsBetweenRefreshs | ( | ) | const |
float BALL::VIEW::MolecularDynamicsDialog::getTemperature | ( | ) | const |
float BALL::VIEW::MolecularDynamicsDialog::getTimeStep | ( | ) | const |
Position BALL::VIEW::MolecularDynamicsDialog::selectedForceField | ( | ) | const |
Return the ID of the selected forcefield (see enum values in MolecularStructure)
void BALL::VIEW::MolecularDynamicsDialog::selectForceField | ( | Position | nr | ) |
Select the forcefield, nr are the enum values in MolecularStructure.
void BALL::VIEW::MolecularDynamicsDialog::setAmberDialog | ( | AmberConfigurationDialog * | amber_dialog | ) |
void BALL::VIEW::MolecularDynamicsDialog::setCharmmDialog | ( | CharmmConfigurationDialog * | charmm_dialog | ) |
void BALL::VIEW::MolecularDynamicsDialog::setDCDFile | ( | const String & | name | ) |
void BALL::VIEW::MolecularDynamicsDialog::setMicroCanonical | ( | bool | state | ) |
void BALL::VIEW::MolecularDynamicsDialog::setMMFF94Dialog | ( | MMFF94ConfigurationDialog * | dialog | ) |
void BALL::VIEW::MolecularDynamicsDialog::setNumberOfSteps | ( | Size | steps | ) |
void BALL::VIEW::MolecularDynamicsDialog::setTemperature | ( | float | temperature | ) |
void BALL::VIEW::MolecularDynamicsDialog::setTimeStep | ( | float | time | ) |
void BALL::VIEW::MolecularDynamicsDialog::timeChanged | ( | ) | [protected, slot] |
bool BALL::VIEW::MolecularDynamicsDialog::useMicroCanonical | ( | ) | const |