source: src/atom_trajectoryparticle.hpp@ e95a59

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Last change on this file since e95a59 was e95a59, checked in by Tillmann Crueger <crueger@…>, 15 years ago

Added a method that allows querying the momentum of a particle
  • Property mode set to 100644
File size: 1.7 KB
RevLine 
[6b919f8]1/*
2 * atom_trajectoryparticle.hpp
3 *
4 * Created on: Oct 19, 2009
5 * Author: heber
6 */
7
8#ifndef ATOM_TRAJECTORYPARTICLE_HPP_
9#define ATOM_TRAJECTORYPARTICLE_HPP_
10
11using namespace std;
12
13/*********************************************** includes ***********************************/
14
15// include config.h
16#ifdef HAVE_CONFIG_H
17#include <config.h>
18#endif
19
20#include <fstream>
21
22#include <gsl/gsl_randist.h>
23
24#include "atom_atominfo.hpp"
25#include "atom_particleinfo.hpp"
26#include "atom_trajectoryparticleinfo.hpp"
27
28/****************************************** forward declarations *****************************/
29
30class atom;
31class config;
32class ForceMatrix;
33class Vector;
34
35/********************************************** declarations *******************************/
36
37
38class TrajectoryParticle : public TrajectoryParticleInfo, public virtual AtomInfo, public virtual ParticleInfo {
39public:
40
41 TrajectoryParticle();
42 virtual ~TrajectoryParticle();
43
44 // constraint potential and dynamics stuff
[b453f9]45 void EvaluateConstrainedForce(int startstep, int endstep, atom **PermutationMap, ForceMatrix *Force) const;
[6b919f8]46 void CorrectVelocity(double *ActualTemp, int Step, Vector *CoGVelocity);
47
48 // trajectory stuff
49 void ResizeTrajectory(int MaxSteps);
50 void CopyStepOnStep(int dest, int src);
[ef7d30]51 void VelocityVerletUpdate(int MDSteps, config *configuration, ForceMatrix *Force, const size_t offset);
[b453f9]52 void SumUpKineticEnergy( int Step, double *TotalMass, Vector *TotalVelocity ) const;
[7329c3]53 double getKineticEnergy(unsigned int step) const;
[e95a59]54 Vector getMomentum(unsigned int step) const;
[6b919f8]55
[d74077]56 std::ostream & operator << (std::ostream &ost) const;
[6b919f8]57
[d74077]58private:
[6b919f8]59};
60
[d74077]61ostream & operator << (ostream &ost, const TrajectoryParticle &a);
[6b919f8]62
63#endif /* ATOM_TRAJECTORYPARTICLE_HPP_ */
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