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fannthreeparticleforce.h
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1 #ifndef FANNFORCE_H
2 #define FANNFORCE_H
3 
4 #include <force/threeparticleforce.h>
5 #include <atom.h>
6 struct fann;
7 typedef double fann_type;
8 
9 class FannThreeParticleNetwork {
10 public:
11  fann* ann;
12  double r12Min;
13  double r12Max;
14  double r13Min;
15  double r13Max;
16  double minDistance;
17  double energyMin;
18  double energyMax;
19  AtomType atomType1;
20  AtomType atomType2;
21  AtomType atomType3;
22  double headCorrectionMaxDerivative;
23  double tailCorrectionMinDerivative;
24  double headCorrectionMaxEnergy;
25  double tailCorrectionMinEnergy;
26  double energyOffset;
27  double angleMin = M_PI / 10;
28  double angleMax = M_PI;
29 
30  double rescaleDistance12(double r12) const;
31  double rescaleDistance13(double r12) const;
32  double rescaleAngle(double angle) const;
33  double rescaleEnergy(double energy) const;
34 // double rescaleEnergyDerivative(double value) const;
35 // double tailCorrectionDampingFactor(double l12) const;
36 // double tailCorrectionDampingFactorDerivative(double l12) const;
37 // double headCorrectionEnergy(double l12) const;
38 // double headCorrectionForce(double l12) const;
39  double rescaleEnergyDerivativeR12(double value) const;
40  double rescaleEnergyDerivativeR13(double value) const;
41  double rescaleEnergyDerivativeAngle(double value) const;
42 };
43 
44 class FannThreeParticleForce : public ThreeParticleForce
45 {
46 public:
47  FannThreeParticleForce();
48 
49  void loadNetwork(const std::string &fileName, const std::string &boundsFilename, double minDistance = 0.0);
50 
51  // ThreeParticleForce interface
52 public:
53  void calculateAndApplyForce(Atom *atom1, Atom *atom2, Atom *atom3);
54  void calculateAndApplyForce(Atom *atom1, Atom *atom2, Atom *atom3, const Vector3 &atom2Offset, const Vector3 &atom3Offset);
55 
56 private:
57  void warnAboutMissingNetwork();
58 
59  fann *m_ann;
60  fann_type m_fanntmp;
61  bool m_hasWarnedAboutMissingNetwork;
62  fann_type *testForce(fann_type *input);
63  vector<FannThreeParticleNetwork> m_networks;
64 };
65 
66 #endif // FANNFORCE_H
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