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transform.h
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25 lines (23 loc) · 787 Bytes
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//transform.h
#ifndef TRANSFORM_H
#define TRANSFORM_H
#include <vector>
#include <string>
#include "molecule.h"
class Transform
{
public:
void ConvertCoord(Molecule&, char, char);
void CoordEdit(Molecule&, double, double, double);
void SelectiveEdit(Molecule&, double, double, double, std::vector<int>&);
void Center(Molecule&, int);
void AlignAxis(Molecule&, char, int, int);
void BondRotate(Molecule&, double, int, int, std::vector<int>&);
/*
Functions labeled ODSP are oddly specific types of transformations.
These transformations are typically not made as a child for another function
but are neccessary for specific observations in research.
*/
void DeviceSwitch_ODSP(Molecule&, int *, double, double, std::vector<int>&, std::vector<int>&, std::string);
};
#endif