MTK++ Latest version: 0.2.0

Classes | Namespaces
conformer.h File Reference

Rotatable bond based conformer class. More...

#include <iostream>
#include <string>
#include <vector>
#include <map>
#include <algorithm>
#include <cmath>
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Classes

struct  MTKpp::conformer
 Container for conformer info. More...
class  MTKpp::conformers
 This class creates and operators on conformers, however, the conformers are stored in molecule. More...

Namespaces

namespace  MTKpp
 

MTK++ namespace.



Detailed Description

Rotatable bond based conformer class.

Author:
Martin Peters

All torsions are stored in radians: 360 deg = 2 pi radian 180 deg = pi radian 90 deg = pi/2 radian 1 deg = pi/180 radian = 0.0174533 radian 10 deg = 10 * 0.0174533 = 0.174533 1 radian = 180/pi deg = 57.29578 deg

Date:
2010/03/29 20:42:28
Revision:
1.5

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