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// $Id$
#include <iostream>
#include <fstream>
#include <string>
#include "rigidbody.h"
#ifndef SURFACE_H
#define SURFACE_H
namespace PTools
{
class Surface
{
public:
Surface(int nphi, int ncosth, std::string file) /// Constructor (initialize private data)
{
m_nphi=nphi;
m_ncosth=ncosth;
setUp(nphi, ncosth);
m_init=false;
readsolvparam(file);
};
Rigidbody surfpoint(const Rigidbody & rigid, dbl srad); /// generate a grid of point around the protein
void surfpointParams(int max, dbl shift); /// initialize some parameters of the grid generation
Rigidbody outergrid(const Rigidbody & rigid1, const Rigidbody & rigid2, dbl srad); /// remove overlap between rigid1 and rigid2
Rigidbody removeclosest(const Rigidbody & rigid1, dbl srad); /// fix the density of the grid (remove points that are too close to eachother)
void readsolvparam(const std::string& file); /// read solvation parameters
private:
//private functions
void setUp(int nphi, int ncosth);
//private data
int m_nphi, m_ncosth;
int m_numneh;
bool m_init;
dbl m_sradshift;
std::vector<dbl> csth , snth, cos_phgh , sin_phgh;
std::vector<dbl> radi, radius;
std::vector<int> m_atomtypenumber;
};
}//namespace PTools
#endif //SURFACE_H
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