HMOFile.h

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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//

#ifndef BALL_FORMAT_HMOFILE_H
#define BALL_FORMAT_HMOFILE_H

#include <BALL/FORMAT/lineBasedFile.h>

#ifndef BALL_KERNEL_ATOMCONTAINER_H
# include <BALL/KERNEL/atomContainer.h>
#endif

#ifndef BALL_MATHS_SURFACE_H
# include <BALL/MATHS/surface.h>
#endif

namespace BALL
{
  class BALL_EXPORT HMOFile 
    : public LineBasedFile
  {
    public:
      class HMOCharge
      {
        public:
          Vector3 position;
          float   value;

          bool operator == (const HMOCharge& c) const
          {
            return ((position == c.position) && (value == c.value));
          }
      };

      enum ElementType
      {
        L2   = 60,          // line element with two nodes
        L3   = 63,          // line element with three nodes
        T3   = 103,         // triangular element with three nodes
        T6   = 106,         // triangular element with six nodes
        Q4   = 104,         // quadrilateral element with four nodes
        Q8   = 108,         // quadrilateral element with eight nodes
        TH4  = 204,         // tetrahedral element with four nodes
        TH10 = 210,         // tetrahedral element with ten nodes
        P6   = 206,         // pentahedral element with six nodes
        P15  = 215,         // pentahedral element with fifteen nodes
        H8   = 208,         // hexaedral element with eight nodes
        H20  = 220          // hexaedral element with twenty nodes
      };

      
      HMOFile();

      HMOFile(const String& filename, File::OpenMode open_mode = std::ios::in);

      virtual ~HMOFile();



      virtual void clear();

      

      bool operator == (const HMOFile& file);



      bool hasCharges() const
      {
        return (charges_.size() > 0);
      }

      std::vector<HMOCharge>& getCharges()
      {
        return charges_;
      }

      std::vector<HMOCharge> const& getCharges() const
      {
        return charges_;
      }

      bool hasComments() const
      {
        return (comments_.size() > 0);
      }

      std::vector<String>& getComments()
      {
        return comments_;
      }

      std::vector<String> const& getComments() const
      {
        return comments_;
      }


      virtual bool open(const String& name, File::OpenMode open_mode = std::ios::in);

      virtual bool read(Surface& surface);

      virtual bool write(Surface const& surface);

      virtual bool write(Surface const& surface, AtomContainer const& ac);


    protected:
      // The vector of charge positions and magnitudes
      std::vector<HMOCharge> charges_;

      // The comments contained in the original file
      std::vector<String> comments_;

      // read the node data
      void readNodeData_(Surface& surface);

      // read the element data
      void readElementData_(Surface& surface);

      // read the charge data
      void readChargeData_();

      // read until a given text is found, and store all comments along the way
      bool readUntil_(String const& pattern);

      // write the node section of the HMO file
      void writeNodes_(Surface const& surface);

      // write the elements section of the HMO file
      void writeElements_(Surface const& surface);

      // write the charges section of the HMO file
      void writeCharges_(AtomContainer const& ac);

    private:
      const HMOFile& operator = (const HMOFile& file);
  };
}

#endif // BALL_FORMAT_HMOFILE_H