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
|
/////////////////////////////////////////////////////////////
// //
// 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 //
// //
/////////////////////////////////////////////////////////////
#include "Model/ShortBondedInteraction.h"
#include "tml/message/packed_message_interface.h"
#include "Foundation/console.h"
// --- STL includes ---
#include <stdexcept>
using std::runtime_error;
CShortBondedInteraction::CShortBondedInteraction()
{}
/*!
Construct valid short bonded interaction. The equilibrium distance is calculated from the
initial distance of the two particles.
\param p1 pointer to 1st particle
\param p2 pointer to 2nd particles
\param param the interaction parameters
*/
CShortBondedInteraction::CShortBondedInteraction(CParticle* p1,CParticle* p2,const CBondedIGP& param)
: CBondedInteraction(p1,p2)
{
m_k=param.k;
m_r0=(p1->getPos()-p2->getPos()).norm();;
m_break=m_r0*param.rbreak;
m_dist=m_r0;;
m_force=Vec3(0.0,0.0,0.0);
m_tag = param.tag;
}
CShortBondedInteraction::~CShortBondedInteraction()
{}
CShortBondedInteraction::ScalarFieldFunction CShortBondedInteraction::getScalarFieldFunction(const string& name)
{
CShortBondedInteraction::ScalarFieldFunction sf;
if (name=="potential_energy"){
sf=&CShortBondedInteraction::getPotentialEnergy;
} else if (name=="count"){
sf=&CShortBondedInteraction::Count;
} else if (name=="strain"){
sf=&CShortBondedInteraction::getStrain;;
} else {
sf=NULL;
cerr << "ERROR - invalid name for interaction scalar access function" << endl;
}
return sf;
}
CShortBondedInteraction::CheckedScalarFieldFunction CShortBondedInteraction::getCheckedScalarFieldFunction(const string& name)
{
CShortBondedInteraction::CheckedScalarFieldFunction sf;
sf=NULL;
cerr << "ERROR - invalid name for interaction scalar access function" << endl;
return sf;
}
CShortBondedInteraction::VectorFieldFunction CShortBondedInteraction::getVectorFieldFunction(const string& name)
{
CShortBondedInteraction::VectorFieldFunction sf;
if (name=="force"){
sf=&CShortBondedInteraction::getForce;
} else {
sf=NULL;
cerr << "ERROR - invalid name for interaction vector access function" << endl;
}
return sf;
}
void CShortBondedInteraction::saveCheckPointData(std::ostream &oStream)
{
ShortBondedInteractionCpData(*this).saveCheckPointData(oStream);
}
void CShortBondedInteraction::loadCheckPointData(std::istream &iStream)
{
throw runtime_error("CShortBondedInteraction::loadCheckPointData not implemented.");
}
ostream& operator<<(ostream& ost,const CShortBondedInteraction& BI)
{
ost << CBondedInteraction(BI);
return ost;
}
/*!
Pack a CBondedInteraction into a TML packed message
\param I the interaction
*/
template<>
void TML_PackedMessageInterface::pack<CShortBondedInteraction>(const CShortBondedInteraction& I)
{
append(I.m_k);
append(I.m_r0);
append(I.m_dist);
append(I.m_break);
append(I.m_id[0]);
append(I.m_id[1]);
append(I.getTag());
}
/*!
Unpack a CBondedInteraction from a TML packed message
\param I the interaction
*/
template<>
void TML_PackedMessageInterface::unpack<CShortBondedInteraction>(CShortBondedInteraction& I)
{
I.m_k=pop_double();
I.m_r0=pop_double();
I.m_dist=pop_double();
I.m_break=pop_double();
I.m_id.erase(I.m_id.begin(),I.m_id.end());
I.m_id.push_back(pop_int());
I.m_id.push_back(pop_int());
I.setTag(pop_int());
}
|
