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gezelter |
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#ifndef USETHEFORCE_FORCEFIELD_HPP |
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#define USETHEFORCE_FORCEFIELD_HPP |
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#define MK_STR(s) # s |
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#define STR_DEFINE(t, s) t = MK_STR(s) |
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#include <utilities> |
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#include "utils/Tuple.hpp" |
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#include "types/ShapeAtomType.hpp" |
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#include "io/basic_ifstrstream.hpp" |
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using namespace std; |
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using namespace oopse; |
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class ForceField{ |
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public: |
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ForceField(){ |
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hasVariant=false; |
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ffPath = getenv("FORCE_PARAM_PATH"); |
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if( ffPath.empty() ) { |
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STR_DEFINE(ffPath, FRC_PATH ); |
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} |
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} |
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virtual ~ForceFields(){} |
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void setVariant(const string &variant) { hasVariant = true; theVariant = variant; } |
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virtual void readParams( void ) = 0; |
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AtomType* getMatchingAtomType(const string &at); |
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BondType* getMatchingBondType(const string &at1, const string &at2); |
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BendType* getMatchingBendType(const string &at1, const string &at2, |
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const string &at3); |
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TorsionType* getMatchingTorsionType(const string &at1, const string &at2, |
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const string &at3, const string &at4); |
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double getRcutForAtomType(AtomType* at); |
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protected: |
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string ffPath; |
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ifstrstream forceFile; |
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bool hasVariant; |
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string variant; |
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map<string, AtomType*> atomTypeMap; |
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map<pair<string,string>, BondType*> bondTypeMap; |
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map<tuple3<string,string,string>, BendType*> bendTypeMap; |
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map<tuple4<string,string,string,string>, TorsionType*> torsionTypeMap; |
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string wildCardAtomTypeName; |
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}; |
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#endif |
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