ZAP Electrostatics at OpenEye C++ Programming Manual

Previous: 3.8 Electrostatic Similarity Up: ZAP Electrostatics at OpenEye Next: 4. OEZap Classes

---

 
2 API

• 4. OEZap Classes
  • 4.1 OEArea
    • 4.1.1 Constructors
    • 4.1.2 operator=
    • 4.1.3 GetArea
    • 4.1.4 GetMethod
    • 4.1.5 GetUseHydrogens
    • 4.1.6 SetMethod
    • 4.1.7 SetUseHydrogens
  • 4.2 OEBind
    • 4.2.1 Constructors
    • 4.2.2 operator=
    • 4.2.3 Bind
    • 4.2.4 GetZap
    • 4.2.5 SetProtein
    • 4.2.6 SetZap
    • 4.2.7 SimpleBind
  • 4.3 OEBindResults
    • 4.3.1 Constructors
    • 4.3.2 operator=
    • 4.3.3 GetAnalyticCoulombicBindingEnergy
    • 4.3.4 GetBoundLigandCoulombEnergy
    • 4.3.5 GetBoundProteinCoulombEnergy
    • 4.3.6 GetComplexCoulombEnergy
    • 4.3.7 GetCoulombEnergy
    • 4.3.8 GetDesolvationEnergy
    • 4.3.9 GetLigandDesolvationEnergy
    • 4.3.10 GetProteinDesolvationEnergy
    • 4.3.11 GetUnboundLigandCoulombEnergy
    • 4.3.12 GetUnboundProteinCoulombEnergy
    • 4.3.13 Print
  • 4.4 OEET
    • 4.4.1 Constructors
    • 4.4.2 operator=
    • 4.4.3 GetDielectric
    • 4.4.4 GetGridBuffer
    • 4.4.5 GetGridSpacing
    • 4.4.6 GetInnerMask
    • 4.4.7 GetJoin
    • 4.4.8 GetOuterMask
    • 4.4.9 GetSaltConcentration
    • 4.4.10 SetDielectric
    • 4.4.11 SetGridBuffer
    • 4.4.12 SetGridSpacing
    • 4.4.13 SetInnerMask
    • 4.4.14 SetJoin
    • 4.4.15 SetOuterMask
    • 4.4.16 SetRefMol
    • 4.4.17 SetSaltConcentration
    • 4.4.18 Tanimoto
  • 4.5 OESimpleBindResults
    • 4.5.1 Constructors
    • 4.5.2 operator=
    • 4.5.3 GetBindingEnergy
    • 4.5.4 GetBoundLigandArea
    • 4.5.5 GetBoundLigandAreaEnergy
    • 4.5.6 GetBoundLigandZapEnergy
    • 4.5.7 GetBoundProteinArea
    • 4.5.8 GetBoundProteinAreaEnergy
    • 4.5.9 GetBoundProteinZapEnergy
    • 4.5.10 GetBuriedArea
    • 4.5.11 GetBuriedAreaEnergy
    • 4.5.12 GetComplexArea
    • 4.5.13 GetComplexAreaEnergy
    • 4.5.14 GetComplexZapEnergy
    • 4.5.15 GetConf
    • 4.5.16 GetUnboundLigandArea
    • 4.5.17 GetUnboundLigandAreaEnergy
    • 4.5.18 GetUnboundLigandZapEnergy
    • 4.5.19 GetUnboundProteinArea
    • 4.5.20 GetUnboundProteinAreaEnergy
    • 4.5.21 GetUnboundProteinZapEnergy
    • 4.5.22 GetZapEnergy
    • 4.5.23 Print
  • 4.6 OEZap
    • 4.6.1 Constructors
    • 4.6.2 operator=
    • 4.6.3 CalcAtomPotentials
    • 4.6.4 CalcForces
    • 4.6.5 CalcPotentialGrid
    • 4.6.6 CalcSolvationEnergy
    • 4.6.7 ClearFocusTarget
    • 4.6.8 GetBoundarySpacing
    • 4.6.9 GetDielectricModel
    • 4.6.10 GetFocusTarget
    • 4.6.11 GetGridSpacing
    • 4.6.12 GetInnerDielectric
    • 4.6.13 GetIterations
    • 4.6.14 GetMolecule
    • 4.6.15 GetOuterDielectric
    • 4.6.16 GetProbeRadius
    • 4.6.17 GetSaltConcentration
    • 4.6.18 IsFocusTargetSet
    • 4.6.19 SetBoundarySpacing
    • 4.6.20 SetDielectricModel
    • 4.6.21 SetFocusTarget
    • 4.6.22 SetGridSpacing
    • 4.6.23 SetInnerDielectric
    • 4.6.24 SetIterations
    • 4.6.25 SetMolecule
    • 4.6.26 SetOuterDielectric
    • 4.6.27 SetProbeRadius
    • 4.6.28 SetSaltConcentration
• 5. OEZap Functions
  • 5.1 OECalculateCoulombicBinding
  • 5.2 OECoulombicAtomPotentials
  • 5.3 OECoulombicSelfEnergy
  • 5.4 OEMakeETGrid
  • 5.5 OEZapBind
  • 5.6 OEZapGetRelease
  • 5.7 OEZapGetVersion
  • 5.8 OEZapIsLicensed
• 6. Release Notes
  • 6.1 Zap 2.1.0
    • 6.1.1 Bug fixes
    • 6.1.2 New features
  • 6.2 Zap 2.0.0

---

				ZAP Electrostatics at OpenEye C++ Programming Manual

Previous: 3.8 Electrostatic Similarity Up: ZAP Electrostatics at OpenEye Next: 4. OEZap Classes

---

Documentation released on June 4, 2008.