private void cancelbutton_Click(object sender, EventArgs e)
{
// revert to saved values
_param = _lastsaved;
_convp = _convp_lastsaved;
_avp = _avp_lastsaved;
}
private void applybutton_Click(object sender, EventArgs e)
{
FPSParameters plocal = new FPSParameters();
StoreCurrentValues(ref plocal);
_param[config_comboBox.SelectedItem.ToString()] = plocal;
// permanently save current values
_lastsaved = new Dictionary <string, FPSParameters>(_param);
_convp_lastsaved = _convp;
_avp_lastsaved = _avp;
}
// default values
public ProjectData()
{
ProjectFPSMode = FPSMode.None;
this._fpsparameters = new Dictionary <string, FPSParameters>(DockModes.Length + FilterModes.Length);
// default search parameters
FPSParameters dockParameters = new FPSParameters()
{
ViscosityFactor = 1.0,
TimeStepFactor = 1.0,
MaxIterations = 200000,
MaxForce = 400.0,
ClashTolerance = 1.0,
rkT = 10,
ETolerance = 100,
KTolerance = 0.001,
FTolerance = 0.001,
TTolerance = 0.02,
OptimizeSelected = OptimizeSelected.Selected
};
this._fpsparameters.Add("Dock", dockParameters);
// default refine parameters
FPSParameters refineParameters = new FPSParameters()
{
ViscosityFactor = 0.7,
TimeStepFactor = 0.5,
MaxIterations = 500000,
MaxForce = 10000.0,
ClashTolerance = 0.5,
rkT = 10,
ETolerance = 100,
KTolerance = 0.0005,
FTolerance = 0.0005,
TTolerance = 0.01,
OptimizeSelected = OptimizeSelected.All
};
this._fpsparameters.Add("Refine", refineParameters);
// default error estimation parameters
FPSParameters errorParameters = new FPSParameters()
{
ViscosityFactor = 0.7,
TimeStepFactor = 1.0,
MaxIterations = 100000,
MaxForce = 10000.0,
ClashTolerance = 0.5,
rkT = 10,
ETolerance = 100,
KTolerance = 0.001,
FTolerance = 0.001,
TTolerance = 0.02,
OptimizeSelected = OptimizeSelected.All
};
this._fpsparameters.Add("Error estimation", errorParameters);
// default error estimation parameters
FPSParameters sampleParameters = new FPSParameters()
{
ViscosityFactor = 1.0,
TimeStepFactor = 1.0,
MaxIterations = 8000,
MaxForce = 400.0,
ClashTolerance = 1.0,
rkT = 10,
ETolerance = 100,
KTolerance = 0.001,
FTolerance = 0.001,
TTolerance = 0.02,
OptimizeSelected = OptimizeSelected.Selected
};
this._fpsparameters.Add("Sample", sampleParameters);
// default screening parameters
FPSParameters screeningParameters = new FPSParameters()
{
ViscosityFactor = 1.0,
TimeStepFactor = 1.0,
MaxIterations = 200000,
MaxForce = 400.0,
ClashTolerance = 1.0,
rkT = 10,
ETolerance = 100,
KTolerance = 0.001,
FTolerance = 0.001,
TTolerance = 0.02,
OptimizeSelected = OptimizeSelected.Selected
};
this._fpsparameters.Add("Screening", screeningParameters);
// default conversion parameters
_conversionParameters.R0 = 52.0;
_conversionParameters.PolynomOrder = 3;
// default AV parameters
AVGlobalParameters _avGlobalParameters = new AVGlobalParameters()
{
GridSize = 0.2,
MinGridSize = 0.4,
LinkerInitialSphere = 0.5,
LinkSearchNodes = 3,
ESamples = 200000
};
this.AVGlobalParameters = _avGlobalParameters;
}
public AVEngine(Molecule m, AVGlobalParameters avparam)
{
mol = m;
this._avGrid = avparam;
}
