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; }