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#define __C |
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#include "UseTheForce/DarkSide/atype_interface.h" |
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namespace oopse { |
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name_space oopse { |
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AtomType::AtomType(){ |
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// initialize to an error: |
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atp.ident = -1; |
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atp_.ident = -1; |
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|
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// and massless: |
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mass = 0.0; |
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// and mass_less: |
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mass_ = 0.0; |
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|
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// atom type is a Tabula Rasa: |
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atp.is_Directional = 0; |
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atp.is_LennardJones = 0; |
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atp.is_Electrostatic = 0; |
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atp.is_Charge = 0; |
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atp.is_Dipole = 0; |
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atp.is_Sticky = 0; |
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atp.is_GayBerne = 0; |
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atp.is_EAM = 0; |
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atp.is_Shape = 0; |
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atp.is_FLARB = 0; |
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atp_.is_Directional = 0; |
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atp_.is_LennardJones = 0; |
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atp_.is_Electrostatic = 0; |
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atp_.is_Charge = 0; |
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atp_.is_Dipole = 0; |
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atp_.is_Sticky = 0; |
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atp_.is_GayBerne = 0; |
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atp_.is_EAM = 0; |
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atp_.is_Shape = 0; |
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atp_.is_FLARB = 0; |
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} |
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|
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void AtomType::complete() { |
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int status; |
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|
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if (name.empty()) { |
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> |
if (name_.empty()) { |
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sprintf( painCave.errMsg, |
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"Attempting to complete an AtomType without giving " |
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"it a name!\n"); |
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"it a name_!\n"); |
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painCave.severity = OOPSE_ERROR; |
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painCave.isFatal = 1; |
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simError(); |
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} |
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|
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< |
if (atp.ident == -1) { |
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if (atp_.ident == -1) { |
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sprintf( painCave.errMsg, |
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"Attempting to complete AtomType %s without setting the" |
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" ident!/n", name.c_str()); |
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" ident!/n", name_.c_str()); |
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painCave.severity = OOPSE_ERROR; |
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painCave.isFatal = 1; |
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simError(); |
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status = 0; |
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|
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makeAtype(&atp, &status); |
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makeAtype(&atp_, &status); |
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|
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if (status != 0) { |
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sprintf( painCave.errMsg, |
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"Fortran rejected AtomType %s!\n", name.c_str()); |
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"Fortran rejected AtomType %s!\n", name_.c_str()); |
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painCave.severity = OOPSE_ERROR; |
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painCave.isFatal = 1; |
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simError(); |
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} |
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} |
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|
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void AtomType::addProperty(GenericData* genData) { |
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properties_.addProperty(genData); |
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} |
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|
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void AtomType::removeProperty(const std::string& propName) { |
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properties_.removeProperty(propName); |
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} |
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|
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void AtomType::clearProperties() { |
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properties_.clearProperties(); |
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} |
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|
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std::vector<std::string> AtomType::getPropertyNames() { |
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return properties_.getPropertyNames(); |
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} |
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|
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std::vector<GenericData*> AtomType::getProperties() { |
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return properties_.getProperties(); |
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} |
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|
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GenericData* AtomType::getPropertyByName(const std::string& propName) { |
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return properties_.getPropertyByName(propName); |
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} |
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} |
