Restrains.h

#ifndef RESTRAINS_H
#define RESTRAINS_H

#include "Restrain.h"
#include "ReadData.h"

//--------------------------

class CRestDIST: public CRestrain
{

public:
      CRestDIST(CData *dt);
     virtual ~CRestDIST();

     void FindReferences();
     void MarkOutChangingAtoms();

     virtual int CheckGoodSetting();
     virtual void Print();
     virtual void Read(CXMLElement *elrestrain);        // read data from XMLNode

     virtual REAL E();
private:
        int f1,f2;
        int p1,p2;
        int id1,id2;
        REAL dist,k;
        
};

//--------------------------

class CRestANGLE: public CRestrain
{

public:
      CRestANGLE(CData *dt);
     virtual ~CRestANGLE();

     void FindReferences();
     void MarkOutChangingAtoms();

     virtual int CheckGoodSetting();
     virtual void Print();
     virtual void Read(CXMLElement *elrestrain);        // read data from XMLNode

     virtual REAL E();
private:

        int ParseVector(CSmallString &strV, int *vB,int *vE);           // parsing the string

        int f1,f2,f3,f4;
        int p1,p2,p3,p4;
        int id1,id2,id3,id4;
        REAL angle,k;
                
};
//--------------------------

class CRestTORSION: public CRestrain
{

public:
        CRestTORSION(CData *dt);
     virtual ~CRestTORSION();


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

     virtual void Print();
     virtual void Read(CXMLElement *elrestrain);        // read data from XMLNode
     virtual REAL E();
private:

        int ParseTorsion(CSmallString &strV); // parsing torsion string, find identificators

        int f1,f2,f3,f4;
        int p1,p2,p3,p4;
        int id1,id2,id3,id4;
        REAL angle,k;
        
};
//--------------------------



class CRestELECT: public CRestrain
{

public:
      CRestELECT(CData *dt);
     virtual ~CRestELECT();

     void FindReferences();
     void MarkOutChangingAtoms();

     virtual int CheckGoodSetting();
     virtual void Print();
     virtual void Read(CXMLElement *elrestrain);        // read data from XMLNode

     virtual REAL E();
private:
        REAL k;
        REAL eps;
};

//--------------------------


#endif

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