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#include "types/AtomTypeProperties.h" |
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#include "UseTheForce/DarkSide/atype_interface.h" |
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using name_space std; |
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name_space oopse { |
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namespace oopse { |
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/** |
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* @class AtomType |
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* AtomType is what OOPSE looks to for unchanging data about an atom. |
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AtomType(); |
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virtual ~AtomType() { } ; |
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virtual void complete(); |
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/** |
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* Finishes off the AtomType by communicating the logical portions of the |
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* structure to the Fortran atype module |
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*/ |
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void complete(); |
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void makeFortranAtomType(); |
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void setMass(double m) { |
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mass_ = m; |
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} |
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} |
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void setIdent(int id) { |
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atp_.ident = id; |
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atp.ident = id; |
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} |
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int getIdent() { |
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return atp_.ident; |
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return atp.ident; |
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} |
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void setName(const std::string&name) { |
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} |
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void setLennardJones() { |
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atp_.is_LennardJones = 1; |
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atp.is_LennardJones = 1; |
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} |
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bool isLennardJones() { |
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return atp_.is_LennardJones; |
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return atp.is_LennardJones; |
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} |
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void setElectrostatic() { |
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atp_.is_Electrostatic = 1; |
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} |
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bool isElectrostatic() { |
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return atp_.is_Electrostatic; |
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return isCharge() || isMultipole(); |
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} |
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void setEAM() { |
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atp_.is_EAM = 1; |
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atp.is_EAM = 1; |
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} |
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bool isEAM() { |
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return atp_.is_EAM; |
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return atp.is_EAM; |
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} |
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void setCharge() { |
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atp_.is_Charge = 1; |
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atp_.is_Electrostatic = 1; |
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atp.is_Charge = 1; |
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} |
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bool isCharge() { |
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return atp_.is_Charge; |
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return atp.is_Charge; |
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} |
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bool isDirectional() { |
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return atp_.is_Directional; |
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return atp.is_Directional; |
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} |
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bool isDipole() { |
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return atp_.is_Dipole; |
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return atp.is_Dipole; |
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} |
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bool isQuadrupole() { |
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return atp.is_Quadrupole; |
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} |
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bool isMultipole() { |
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return isDipole() || isQuadrupole(); |
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} |
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|
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bool isGayBerne() { |
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return atp_.is_GayBerne; |
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return atp.is_GayBerne; |
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} |
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bool isSticky() { |
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return atp_.is_Sticky; |
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return atp.is_Sticky; |
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} |
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bool isShape() { |
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return atp_.is_Shape; |
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return atp.is_Shape; |
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} |
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//below functions are just forward functions |
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protected: |
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< |
AtomTypeProperties atp_; |
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AtomTypeProperties atp; |
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double mass_; |
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std::string name_; |
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double sigma; |
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}; |
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typedef SimpleTypeData<LJParam> LJParamGenericData; |
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struct EAMParam { |
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double latticeConstant; |
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int nrho; |
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double drho; |
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> |
int nr; |
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double dr; |
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double rcut; |
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std::vector<double> rvals; |
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std::vector<double> rhovals; |
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std::vector<double> Frhovals; |
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}; |
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typedef SimpleTypeData<EAMParam> EAMParamGenericData; |
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} |
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#endif |
