ViewVC Help
View File | Revision Log | Show Annotations | View Changeset | Root Listing
root/OpenMD/branches/development/src/io/Globals.cpp
(Generate patch)

Comparing trunk/src/io/Globals.cpp (file contents):
Revision 1306 by chuckv, Thu Oct 16 18:25:36 2008 UTC vs.
Revision 1354 by gezelter, Mon Jun 15 20:12:09 2009 UTC

# Line 110 | Line 110 | Globals::Globals() {
110    DefineOptionalParameter(MTM_Sigma, "MTM_Sigma");
111    DefineOptionalParameter(MTM_R, "MTM_R");
112    
113 +
114    
115    DefineOptionalParameterWithDefaultValue(UsePeriodicBoundaryConditions, "usePeriodicBoundaryConditions", true);
116    DefineOptionalParameterWithDefaultValue(UseAtomicVirial, "useAtomicVirial", true);
# Line 131 | Line 132 | Globals::Globals() {
132    DefineOptionalParameterWithDefaultValue(UseSphericalBoundaryConditions, "useSphericalBoundaryConditions", false);
133    DefineOptionalParameterWithDefaultValue(AccumulateBoxDipole, "accumulateBoxDipole", false);
134  
135 +  DefineOptionalParameterWithDefaultValue(UseRNEMD, "useRNEMD", false);
136 +  DefineOptionalParameterWithDefaultValue(RNEMD_swapTime, "RNEMD_swapTime", 100.0);
137 +  DefineOptionalParameterWithDefaultValue(RNEMD_nBins, "RNEMD_nBins", 16);
138 +  DefineOptionalParameterWithDefaultValue(RNEMD_swapType, "RNEMD_swapType", "Kinetic");
139 +  DefineOptionalParameterWithDefaultValue(RNEMD_objectSelection, "RNEMD_objectSelection", "select all");
140 +  DefineOptionalParameterWithDefaultValue(UseRestraints, "UseRestraints", false);
141 +  DefineOptionalParameterWithDefaultValue(Restraint_objectSelection, "Restraint_objectSelection", "select all");
142 +  DefineOptionalParameterWithDefaultValue(Restraint_type, "Restraint_type", "positional");
143 +  DefineOptionalParameterWithDefaultValue(Restraint_file, "Restraint_file", "idealCrystal.in");
144 +  DefineOptionalParameterWithDefaultValue(Restraint_DisplacementSpringConstant, "Restraint_DisplacementSpringConstant", 0.0);
145 +  DefineOptionalParameterWithDefaultValue(Restraint_RollSpringConstant, "Restraint_RollSpringConstant", 0.0);   // phi
146 +  DefineOptionalParameterWithDefaultValue(Restraint_PitchSpringConstant, "Restraint_PitchSpringConstant", 0.0); // theta
147 +  DefineOptionalParameterWithDefaultValue(Restraint_YawSpringConstant, "Restraint_YawSpringConstant", 0.0);     // psi
148 +  
149 +
150    deprecatedKeywords_.insert("nComponents");
151    deprecatedKeywords_.insert("nZconstraints");
152    deprecatedKeywords_.insert("initialConfig");
# Line 196 | Line 212 | void Globals::validate() {
212    CheckParameter(FrozenBufferRadius, isPositive());
213    CheckParameter(LangevinBufferRadius, isPositive());
214    CheckParameter(NeighborListNeighbors, isPositive());
215 +  CheckParameter(RNEMD_swapTime, isPositive());
216 +  CheckParameter(RNEMD_nBins, isPositive() && isEven());
217 +  CheckParameter(RNEMD_swapType, isEqualIgnoreCase("Kinetic") || isEqualIgnoreCase("Px") || isEqualIgnoreCase("Py") || isEqualIgnoreCase("Pz"));
218 +  CheckParameter(Restraint_DisplacementSpringConstant, isNonNegative());
219 +  CheckParameter(Restraint_RollSpringConstant, isNonNegative());
220 +  CheckParameter(Restraint_PitchSpringConstant, isNonNegative());
221 +  CheckParameter(Restraint_YawSpringConstant, isNonNegative());
222 +  CheckParameter(Restraint_type, isEqualIgnoreCase("P") || isEqualIgnoreCase("O") || isEqualIgnoreCase("P+O") || isEqualIgnoreCase("RMSD_P") || isEqualIgnoreCase("RMSD_O") || isEqualIgnoreCase("RMSD_P+RMSD_O"));
223  
224    for(std::vector<Component*>::iterator i = components_.begin(); i != components_.end(); ++i) {
225      if (!(*i)->findMoleculeStamp(moleculeStamps_)) {

Diff Legend

– Removed lines
+ Added lines
< Changed lines
> Changed lines