CharmmParams

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Class Summary

class CharmmParams
{
public:
CharmmParams(const string& paramFile, const string& defsFile);
string getAtomType(const string& atomName, const string& residueName);
float getRadius(const string& atomName, const string& residueName);
float getEpsilon(const string& atomName, const string& residueName);
float getRadius(const string& atomType);
float getEpsilon(const string& atomType);
void getAtomTypeRadiusEpsilon(const string& atomName, const string& residueName, string& atomType, float& radius, float& epsilon);
unsigned int setParameters(ChemMolecule& mol);
protected:
}; // CharmmParams

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KEYWORD

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AUTHORS

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CHANGES LOG

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GOALS

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USAGE

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CharmmParams(const string& paramFile, const string& defsFile);

  CharmmParams(const string& paramFile, const string& defsFile);

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string getAtomType(const string& atomName, const string& residueName);

  string getAtomType(const string& atomName, const string& residueName);

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float getRadius(const string& atomName, const string& residueName);

  float getRadius(const string& atomName, const string& residueName);

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float getEpsilon(const string& atomName, const string& residueName);

  float getEpsilon(const string& atomName, const string& residueName);

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float getRadius(const string& atomType);

  float getRadius(const string& atomType);

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float getEpsilon(const string& atomType);

  float getEpsilon(const string& atomType);

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void getAtomTypeRadiusEpsilon(const string& atomName, const string& residueName, string& atomType, float& radius, float& epsilon);

  void getAtomTypeRadiusEpsilon(const string& atomName, const string& residueName,
				string& atomType, float& radius, float& epsilon);

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unsigned int setParameters(ChemMolecule& mol);

  unsigned int setParameters(ChemMolecule& mol);

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All Members

public:
string getAtomType(const string& atomName, const string& residueName);
float getRadius(const string& atomName, const string& residueName);
float getEpsilon(const string& atomName, const string& residueName);
float getRadius(const string& atomType);
float getEpsilon(const string& atomType);
void getAtomTypeRadiusEpsilon(const string& atomName, const string& residueName, string& atomType, float& radius, float& epsilon);
unsigned int setParameters(ChemMolecule& mol);
protected:

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Ancestors

Class does not inherit from any other class.

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Descendants

Class is not inherited by any others.

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