charges.h

#ifndef CHARGES_H
#define CHARGES_H

#include "input.h"
#include "groFile.h"
#include "itpFile.h"
#include <vector>

class Charges
{
public:
  Charges(const Input &input,const GroFile &gro);
  ~Charges();

  const float*      getCharges() const { return charges; }
  const vector<int> getCGst()    const { return cgSt;    }
  const int         getNcg()     const { return nCG;     }
  const int*        getCG()      const { return cg;     }

private:
  int    natom;
  float *charges;

  const string *type;
  const string *res;
  const int    *resnum;

  vector<int>  cgSt;  //vector of starting inds of each charge group
  int          *cg;   //ind of cg each atom belongs to
  int          nCG;
};
#endif