1 |
< |
/* |
1 |
> |
/* |
2 |
|
* Copyright (c) 2005 The University of Notre Dame. All Rights Reserved. |
3 |
|
* |
4 |
|
* The University of Notre Dame grants you ("Licensee") a |
43 |
|
#include "integrators/Integrator.hpp" |
44 |
|
#include "utils/simError.h" |
45 |
|
namespace oopse { |
46 |
< |
Integrator::Integrator(SimInfo* info) |
47 |
< |
: info_(info), forceMan_(NULL) , needPotential(false), needStress(false), velocitizer_(NULL), |
48 |
< |
needVelocityScaling(false), dumpWriter(NULL), eorWriter(NULL), statWriter(NULL), thermo(info), |
46 |
> |
Integrator::Integrator(SimInfo* info) |
47 |
> |
: info_(info), forceMan_(NULL) , needPotential(false), needStress(false), needReset(false), velocitizer_(NULL), |
48 |
> |
needVelocityScaling(false), dumpWriter(NULL), statWriter(NULL), thermo(info), |
49 |
|
currentSnapshot_(info->getSnapshotManager()->getCurrentSnapshot()) { |
50 |
|
|
51 |
< |
Globals* simParams = info->getSimParams(); |
51 |
> |
simParams = info->getSimParams(); |
52 |
|
|
53 |
< |
if (simParams->haveDt()) { |
53 |
> |
if (simParams->haveDt()) { |
54 |
|
dt = simParams->getDt(); |
55 |
< |
} else { |
56 |
< |
sprintf(painCave.errMsg, |
57 |
< |
"Integrator Error: dt is not set\n"); |
58 |
< |
painCave.isFatal = 1; |
59 |
< |
simError(); |
60 |
< |
} |
55 |
> |
} else { |
56 |
> |
sprintf(painCave.errMsg, |
57 |
> |
"Integrator Error: dt is not set\n"); |
58 |
> |
painCave.isFatal = 1; |
59 |
> |
simError(); |
60 |
> |
} |
61 |
|
|
62 |
< |
if (simParams->haveRunTime()) { |
62 |
> |
if (simParams->haveRunTime()) { |
63 |
|
runTime = simParams->getRunTime(); |
64 |
< |
} else { |
65 |
< |
|
66 |
< |
} |
67 |
< |
// set the status, sample, and thermal kick times |
68 |
< |
if (simParams->haveSampleTime()){ |
64 |
> |
} else { |
65 |
> |
sprintf(painCave.errMsg, |
66 |
> |
"Integrator Error: runTime is not set\n"); |
67 |
> |
painCave.isFatal = 1; |
68 |
> |
simError(); |
69 |
> |
} |
70 |
> |
// set the status, sample, and thermal kick times |
71 |
> |
if (simParams->haveSampleTime()){ |
72 |
|
sampleTime = simParams->getSampleTime(); |
73 |
|
statusTime = sampleTime; |
74 |
< |
} else{ |
74 |
> |
} else{ |
75 |
|
sampleTime = simParams->getRunTime(); |
76 |
|
statusTime = sampleTime; |
77 |
< |
} |
77 |
> |
} |
78 |
|
|
79 |
< |
if (simParams->haveStatusTime()){ |
79 |
> |
if (simParams->haveStatusTime()){ |
80 |
|
statusTime = simParams->getStatusTime(); |
81 |
< |
} |
81 |
> |
} |
82 |
|
|
83 |
< |
if (simParams->haveThermalTime()){ |
83 |
> |
if (simParams->haveThermalTime()){ |
84 |
|
thermalTime = simParams->getThermalTime(); |
85 |
< |
} else { |
85 |
> |
} else { |
86 |
|
thermalTime = simParams->getRunTime(); |
87 |
< |
} |
87 |
> |
} |
88 |
|
|
89 |
< |
if (!simParams->getUseInitTime()) { |
89 |
> |
if (!simParams->getUseInitTime()) { |
90 |
|
currentSnapshot_->setTime(0.0); |
91 |
< |
} |
91 |
> |
} |
92 |
> |
|
93 |
> |
if (simParams->haveResetTime()) { |
94 |
> |
needReset = true; |
95 |
> |
resetTime = simParams->getResetTime(); |
96 |
> |
} |
97 |
> |
|
98 |
> |
//create a default ForceManager |
99 |
> |
//if the subclass wants to use a different ForceManager, use setForceManager |
100 |
> |
forceMan_ = new ForceManager(info); |
101 |
|
|
102 |
< |
//create a default a ForceManager |
103 |
< |
//if the subclass want to using different ForceManager, use setForceManager |
104 |
< |
forceMan_ = new ForceManager(info); |
102 |
> |
//set the force manager for thermodynamic integration if specified |
103 |
> |
if (simParams->getUseSolidThermInt() || simParams->getUseLiquidThermInt()){ |
104 |
> |
ThermoIntegrationForceManager* thermoForce_ |
105 |
> |
= new ThermoIntegrationForceManager(info); |
106 |
> |
setForceManager(thermoForce_); |
107 |
> |
} |
108 |
|
|
109 |
< |
// check for the temperature set flag (velocity scaling) |
110 |
< |
if (simParams->haveTempSet()) { |
109 |
> |
// check for the temperature set flag (velocity scaling) |
110 |
> |
if (simParams->haveTempSet()) { |
111 |
|
needVelocityScaling = simParams->getTempSet(); |
112 |
|
|
113 |
|
if (simParams->haveTargetTemp()) { |
114 |
< |
targetScalingTemp = simParams->getTargetTemp(); |
114 |
> |
targetScalingTemp = simParams->getTargetTemp(); |
115 |
|
} |
116 |
|
else { |
117 |
< |
sprintf(painCave.errMsg, |
118 |
< |
"Integrator Error: Target Temperature is not set\n"); |
119 |
< |
painCave.isFatal = 1; |
120 |
< |
simError(); |
117 |
> |
sprintf(painCave.errMsg, |
118 |
> |
"Integrator Error: Target Temperature is not set\n"); |
119 |
> |
painCave.isFatal = 1; |
120 |
> |
simError(); |
121 |
|
|
122 |
|
} |
123 |
< |
} |
123 |
> |
} |
124 |
|
|
125 |
< |
//create a default a velocitizer |
126 |
< |
//if the subclass want to using different velocitizer, use setVelocitizer |
127 |
< |
velocitizer_ = new Velocitizer(info); |
125 |
> |
//create a default a velocitizer |
126 |
> |
//if the subclass want to using different velocitizer, use setVelocitizer |
127 |
> |
velocitizer_ = new Velocitizer(info); |
128 |
|
|
129 |
< |
} |
129 |
> |
} |
130 |
|
|
131 |
< |
Integrator::~Integrator(){ |
131 |
> |
Integrator::~Integrator(){ |
132 |
|
delete forceMan_; |
133 |
|
delete velocitizer_; |
134 |
|
|
135 |
|
delete dumpWriter; |
121 |
– |
delete eorWriter; |
136 |
|
delete statWriter; |
137 |
< |
} |
137 |
> |
} |
138 |
|
|
139 |
|
|
140 |
|
} |