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gezelter |
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#ifndef TYPES_ATOMTYPE_HPP |
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#define TYPES_ATOMTYPE_HPP |
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#include "math/SquareMatrix3.hpp" |
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#include "utils/PropertyMap.hpp" |
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#define __C |
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#include "types/AtomTypeProperties.h" |
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#include "UseTheForce/DarkSide/atype_interface.h" |
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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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* Things that belong to AtomType are universal properties (i.e. does |
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* this atom have a Charge? What is it's mass?) Dynamic properties of |
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* an atom are not intended to be properties of an atom type |
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*/ |
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class AtomType{ |
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public: |
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AtomType(); |
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~AtomType(); |
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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 setMass(double m) { mass = m; } |
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double getMass(void) { return mass; } |
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void setIdent(int id) {atp.ident = id;} |
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int getIdent() {return atp.ident;} |
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void setLennardJones() { atp.is_LennardJones = 1; } |
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bool isLennardJones() { return atp.is_LennardJones; } |
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void setElectrostatic() { atp.is_Electrostatic = 1; } |
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bool isElectrostatic() { return atp.is_Electrostatic; } |
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void setSticky() { atp.is_Sticky = 1; } |
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bool isSticky() { return atp.is_Sticky; } |
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void setGayBerne() { atp.is_GayBerne = 1; } |
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bool isGayBerne() { return atp.is_GayBerne; } |
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void setEAM() { atp.is_EAM = 1; } |
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bool isEAM() { return atp.is_EAM; } |
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void setShape() { atp.is_Shape = 1; } |
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bool isShape() { return atp.is_Shape; } |
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void setCharge() { atp.is_Charge = 1; atp.is_Electrostatic = 1;} |
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bool isCharge() { return atp.is_Charge; } |
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void setDipole() { atp.is_Dipole = 1; atp.is_Electrostatic = 1;} |
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bool isDipole() { return atp.is_Dipole; } |
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Mat3x3d getI() { return I; } |
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void setI(Mat3x3d theI) { I = theI; } |
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private: |
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AtomTypeProperties atp; |
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PropertyMap pm; |
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double mass; |
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Mat3x3d I; |
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}; |
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} |
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#endif |
