1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
|
/////////////////////////////////////////////////////////////
// //
// Copyright (c) 2003-2014 by The University of Queensland //
// Centre for Geoscience Computing //
// http://earth.uq.edu.au/centre-geoscience-computing //
// //
// Primary Business: Brisbane, Queensland, Australia //
// Licensed under the Open Software License version 3.0 //
// http://www.apache.org/licenses/LICENSE-2.0 //
// //
/////////////////////////////////////////////////////////////
#ifndef __ROTTHERMBONDEDINTERACTION_H
#define __ROTTHERMBONDEDINTERACTION_H
// -- project includes --
#include "Model/RotThermPairInteraction.h"
#include "Model/RotThermParticle.h"
#include "Model/InteractionParam.h"
#include "Model/BondedInteractionCpData.h"
#include "Foundation/vec3.h"
#include "Model/IGParam.h"
// -- I/O includes --
#include <iostream>
using std::ostream;
/*!
Interaction parameters for bonded interaction between thermal, rotational particles
*/
double calc_angle( double , double ) ;
struct CRotThermBondedIGP : public AIGParam
{
CRotThermBondedIGP();
CRotThermBondedIGP(
const std::string &name,
double kr,
double ks,
double kt,
double kb,
double max_nForce,
double max_shForce,
double max_tMoment,
double max_bMoment,
double diffusivity,
int tag
);
double kr,ks,kt,kb ;
double max_nForce, max_shForce,max_tMoment, max_bMoment;
double diffusivity ;
int tag;
virtual std::string getTypeString() const
{
return "RotThermBonded";
}
};
/*!
Interaction between bonded, thermal,
rotational particles
*/
class CRotThermBondedInteraction : public ARotThermPairInteraction
{
public: // types
typedef CRotThermBondedIGP ParameterType;
/**
* Used by PIS to save/load check-point data for objects of this type.
*/
typedef BondedInteractionCpData CheckPointable;
typedef double (CRotThermBondedInteraction::* ScalarFieldFunction)() const;
typedef pair<bool,double> (CRotThermBondedInteraction::* CheckedScalarFieldFunction)() const;
typedef Vec3 (CRotThermBondedInteraction::* VectorFieldFunction)() const;
private:
// protected:
double m_dist; //!< current distance, cached from last calcForces()
double m_min_r;
double m_kr ; //!< spring constant
double m_ks ;
double m_kb ;
double m_kt ;
double m_diffusivity ;
double m_max_nForce; // always >0
double m_max_shForce ;
double m_max_tMoment ;
double m_max_bMoment ;
double m_nForce; // >0, pulling; <0 , compressing
double m_shForce ; // always >0
double m_tMoment ;
double m_bMoment ;
Vec3 m_force; //!< current force, cached for E_pot calculation
Vec3 m_moment ;
Vec3 m_cpos; // ?
int m_tag;
public:
CRotThermBondedInteraction();
CRotThermBondedInteraction(CRotThermParticle*,CRotThermParticle*,const CRotThermBondedIGP&);
virtual ~CRotThermBondedInteraction();
static ScalarFieldFunction getScalarFieldFunction(const string&);
static CheckedScalarFieldFunction getCheckedScalarFieldFunction(const string&);
static VectorFieldFunction getVectorFieldFunction(const string&);
static string getType(){return "RotThermBonded";};
int getTag() const;
void setTag(int tag);
void calcForces();
void calcHeatTrans() ;
//void setBreak(double);
bool broken();
//26/Mar added !
Vec3 getBondedVector1() const;
Vec3 getBondedVector2() const;
double getPotentialEnergy() const;
double getNormalPotentialEnergy() const;
double getShearPotentialEnergy() const;
double getTwistPotentialEnergy() const;
double getBendPotentialEnergy() const;
double getCriterion() const;
Vec3 getForce() const;
virtual Vec3 getPos() const {return m_cpos;};
Vec3 getCentrePtDiff() const;
Vec3 getInitialCentrePtDiff() const;
Vec3 getInitialMidPoint() const;
Vec3 getShearDiff() const;
friend ostream& operator<<(ostream&,const CRotThermBondedInteraction&);
friend class TML_PackedMessageInterface;
virtual void saveCheckPointData(std::ostream &oStream);
virtual void loadCheckPointData(std::istream &iStream);
// save/load of restart parameters
virtual void saveRestartData(std::ostream &oStream);
virtual void loadRestartData(std::istream &iStream);
};
#endif //__BONDEDINTERACTION_H
|
