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root/OpenMD/trunk/src/restraints/Restraints.cpp
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Comparing trunk/src/restraints/Restraints.cpp (file contents):
Revision 665 by tim, Thu Oct 13 22:26:47 2005 UTC vs.
Revision 1129 by chrisfen, Fri Apr 20 18:15:48 2007 UTC

# Line 53 | Line 53 | namespace oopse {
53  
54   namespace oopse {
55    
56 <  Restraints::Restraints(SimInfo* info, double lambdaVal, double lambdaExp){
56 >  Restraints::Restraints(SimInfo* info, RealType lambdaVal, RealType lambdaExp){
57      info_ = info;
58      Globals* simParam = info_->getSimParams();
59  
# Line 65 | Line 65 | namespace oopse {
65          kDist = simParam->getThermIntDistSpringConst();
66        }
67        else{
68 <        kDist = 6.0;
68 >        kDist = simParam->getThermIntDistSpringConst();
69          sprintf(painCave.errMsg,
70                  "ThermoIntegration Warning: the spring constant for the\n"
71                  "\ttranslational restraint was not specified. OOPSE will use\n"
# Line 79 | Line 79 | namespace oopse {
79          kTheta = simParam->getThermIntThetaSpringConst();
80        }
81        else{
82 <        kTheta = 7.5;
82 >        kTheta = simParam->getThermIntThetaSpringConst();
83          sprintf(painCave.errMsg,
84                  "ThermoIntegration Warning: the spring constant for the\n"
85                  "\tdeflection orientational restraint was not specified.\n"
# Line 93 | Line 93 | namespace oopse {
93          kOmega = simParam->getThermIntOmegaSpringConst();
94        }
95        else{
96 <        kOmega = 13.5;
96 >        kOmega = simParam->getThermIntOmegaSpringConst();
97          sprintf(painCave.errMsg,
98                  "ThermoIntegration Warning: the spring constant for the\n"
99                  "\tspin orientational restraint was not specified. OOPSE\n"
# Line 119 | Line 119 | namespace oopse {
119    Restraints::~Restraints(){
120    }
121    
122 <  void Restraints::Calc_rVal(Vector3d &position, double refPosition[3]){
122 >  void Restraints::Calc_rVal(Vector3d &position, RealType refPosition[3]){
123      delRx = position.x() - refPosition[0];
124      delRy = position.y() - refPosition[1];
125      delRz = position.z() - refPosition[2];
# Line 127 | Line 127 | namespace oopse {
127      return;
128    }
129    
130 <  void Restraints::Calc_body_thetaVal(RotMat3x3d &matrix, double refUnit[3]){
130 >  void Restraints::Calc_body_thetaVal(RotMat3x3d &matrix, RealType refUnit[3]){
131      ub0x = matrix(0,0)*refUnit[0] + matrix(0,1)*refUnit[1]
132        + matrix(0,2)*refUnit[2];
133      ub0y = matrix(1,0)*refUnit[0] + matrix(1,1)*refUnit[1]
# Line 146 | Line 146 | namespace oopse {
146      return;
147    }
148    
149 <  void Restraints::Calc_body_omegaVal(double zAngle){
150 <    double zRotator[3][3];
151 <    double tempOmega;
152 <    double wholeTwoPis;
149 >  void Restraints::Calc_body_omegaVal(RealType zAngle){
150 >    RealType tempOmega;
151 >    RealType wholeTwoPis;
152      // Use the omega accumulated from the rotation propagation
153      omega = zAngle;
154      
# Line 185 | Line 184 | namespace oopse {
184      return;
185    }
186    
187 <  double Restraints::Calc_Restraint_Forces(){
187 >  RealType Restraints::Calc_Restraint_Forces(){
188      SimInfo::MoleculeIterator mi;
189      Molecule* mol;
190      Molecule::IntegrableObjectIterator ii;
191      StuntDouble* integrableObject;
192      Vector3d pos;
193      RotMat3x3d A;
194 <    double refPos[3];
195 <    double refVec[3];
196 <    double tolerance;
197 <    double tempPotent;
198 <    double factor;
199 <    double spaceTrq[3];
200 <    double omegaPass;
194 >    RealType refPos[3];
195 >    RealType refVec[3];
196 >    RealType tolerance;
197 >    RealType tempPotent;
198 >    RealType factor;
199 >    RealType spaceTrq[3];
200 >    RealType omegaPass;
201      GenericData* data;
202      DoubleGenericData* doubleData;
203      

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