MMFF/Params.h File Reference

#include <RDGeneral/Invariant.h>
#include <cmath>
#include <string>
#include <vector>
#include <algorithm>
#include <map>
#include <iostream>
#include <boost/cstdint.hpp>

Go to the source code of this file.

Classes
class	ForceFields::MMFF::MMFFDef
	class to store MMFF atom type equivalence levels More...
class	ForceFields::MMFF::MMFFProp
	class to store MMFF Properties More...
class	ForceFields::MMFF::MMFFPBCI
	class to store MMFF Partial Bond Charge Increments More...
class	ForceFields::MMFF::MMFFChg
class	ForceFields::MMFF::MMFFBond
	class to store MMFF parameters for bond stretching More...
class	ForceFields::MMFF::MMFFHerschbachLaurie
class	ForceFields::MMFF::MMFFCovRadPauEle
class	ForceFields::MMFF::MMFFAngle
	class to store MMFF parameters for angle bending More...
class	ForceFields::MMFF::MMFFStbn
	class to store MMFF parameters for stretch-bending More...
class	ForceFields::MMFF::MMFFOop
	class to store MMFF parameters for out-of-plane bending More...
class	ForceFields::MMFF::MMFFTor
	class to store MMFF parameters for torsions More...
class	ForceFields::MMFF::MMFFVdW
	class to store MMFF parameters for non-bonded Van der Waals More...
class	ForceFields::MMFF::MMFFVdWRijstarEps
class	ForceFields::MMFF::MMFFAromCollection
class	ForceFields::MMFF::MMFFDefCollection
class	ForceFields::MMFF::MMFFPropCollection
class	ForceFields::MMFF::MMFFPBCICollection
class	ForceFields::MMFF::MMFFChgCollection
class	ForceFields::MMFF::MMFFBondCollection
class	ForceFields::MMFF::MMFFBndkCollection
class	ForceFields::MMFF::MMFFHerschbachLaurieCollection
class	ForceFields::MMFF::MMFFCovRadPauEleCollection
class	ForceFields::MMFF::MMFFAngleCollection
class	ForceFields::MMFF::MMFFStbnCollection
class	ForceFields::MMFF::MMFFDfsbCollection
class	ForceFields::MMFF::MMFFOopCollection
class	ForceFields::MMFF::MMFFTorCollection
class	ForceFields::MMFF::MMFFVdWCollection

Namespaces
	ForceFields
	ForceFields::MMFF

Macros
#define	M_PI   3.14159265358979323846

Functions
bool	ForceFields::MMFF::isDoubleZero (const double x)
void	ForceFields::MMFF::clipToOne (double &x)

Variables
const double	ForceFields::MMFF::DEG2RAD = M_PI / 180.0
const double	ForceFields::MMFF::RAD2DEG = 180.0 / M_PI
const double	ForceFields::MMFF::MDYNE_A_TO_KCAL_MOL = 143.9325

Macro Definition Documentation

M_PI

#define M_PI   3.14159265358979323846

Definition at line 25 of file MMFF/Params.h.

Referenced by RDDepict::computeSubAngle(), MolTransforms::getAngleDeg(), MolTransforms::getDihedralDeg(), RDDepict::rotationDir(), MolTransforms::setAngleDeg(), and MolTransforms::setDihedralDeg().