GroupRestraintsParam.h

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#ifndef GROUP_RESTRAINTS_PARAM
#define GROUP_RESTRAINTS_PARAM 

#include "common.h"
#include "Vector.h"
#include <vector>
#include <string>
#include <map>


class GroupRestraintParam {

public:
    GroupRestraintParam(void);

    ~GroupRestraintParam(void);

    void SetGroup1AtomFileIndices(const char *fileName);

    void SetGroup1AtomListIndices(const char *list);

    void SetGroup1RefPosition(const char *vec);

    void SetGroup2AtomFileIndices(const char *fileName);

    void SetGroup2AtomListIndices(const char *list);

    void SetGroupName(const char *name);

    void SetForce(const BigReal force);

    void SetExponent(const int exponent);

    void SetResCenter(const char *vec);

    void SetResDirection(const char *status, const int component);

    void SetUseDistMagnitude(const char *status);

    void CheckParam(void);

    void PrintSummary();

    const char* GetGroupName() const {return groupName;}

    int GetExponent() const {return restraintExp;}

    double GetForce() const {return restraintForce;}

    Vector GetGroupRes1Position() const {return group1RefPosition;}

    Vector GetResDirection() const {return restraintDir;}

    Vector GetResCenter() const {return restraintCenter;}

    const std::vector<int> &GetGroup1AtomIndex() const {return group1Idx;}

    const std::vector<int> &GetGroup2AtomIndex() const {return group2Idx;}

    /* Get the restraint distance mode true for magnitude, false for vector */
    bool GetUseDistMagnitude() const {return useDistanceMagnitude;}

private:
    template<typename Type>
    Type CheckStatus(const char *status) const;

    char *groupName;                 
    bool restraintForceDefined;      
    bool group1RefPositionDefined;   
    bool groupNameDefined;           
    bool restraintCenterDefined;     
    bool useDistanceMagnitude;       
    int restraintExp;                
    double restraintForce;           
    Vector restraintCenter;          
    Vector group1RefPosition;        
    Vector restraintDir;             
    std::vector<int> group1Idx;      
    std::vector<int> group2Idx;      
};

class GroupRestraintList {

public:
    ~GroupRestraintList();

    void SetGroup1AtomFileIndices(const char *groupTag, const char *fileName);

    void SetGroup1AtomListIndices(const char *groupTag, const char *list);

    void SetGroup1RefPosition(const char *groupTag, const char *vec);

    void SetGroup2AtomFileIndices(const char *groupTag, const char *fileName);

    void SetGroup2AtomListIndices(const char *groupTag, const char *list);

    void SetForce(const char *groupTag, const BigReal force);

    void SetExponent(const char *groupTag, const int exponent);

    void SetResCenter(const char *groupTag, const char *vec);

    void SetResDirectionX(const char *groupTag, const char *status);

    void SetResDirectionY(const char *groupTag, const char *status);

    void SetResDirectionZ(const char *groupTag, const char *status);

    void SetUseDistMagnitude(const char *groupTag, const char *status);

    void CheckGroupRestraints();

    void PrintGroupRestraints();

    const std::map<std::string, GroupRestraintParam*> &GetGroupResMap() const {
        return groupRestraints; 
    } 


private:
    GroupRestraintParam* FindGroupRestraint(const char *tag);

    std::map<std::string, GroupRestraintParam*> groupRestraints;

};

#endif