Restrain.h

#ifndef RESTRAIN_H
#define RESTRAIN_H

#include "XMLFile.h"
#include "global.h"


class CData;
struct Atom;

class CRestrain
{

public:

     CRestrain(CData *dt){data=dt;};
     virtual ~CRestrain() {};
     

     void Enable() { active=true; };
     void Disable() { active=false; };
     void SetActive(bool ac) { active=ac;};

     
     virtual void FindReferences()=0;
     virtual void MarkOutChangingAtoms()=0;
     virtual int CheckGoodSetting()=0;

     virtual void Print()=0;    // print out the restrain
     virtual void Read(CXMLElement *elrestrain)=0;      // read data from XMLNode
     virtual REAL E()=0;        // evaluate restrain energy function

     bool active;

protected:
        CData *data;
};
//--------------------------


#endif

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