ConformerQuantity Class Reference

Something that can be measured once per coordinate set. More...

#include <conformerquantity.h>

Public Types
enum class	Type {   Frame ,   Time ,   Rmsd ,   Energy ,   Forces ,   MeanSpeed ,   Temperature ,   Coordinate }

Public Member Functions
	ConformerQuantity (Type quantityType)
	ConformerQuantity (const Constraint &coordinate)
Type	type () const
const Constraint &	coordinate () const
std::string	identifier () const
std::string	unit () const
bool	operator== (const ConformerQuantity &other) const
bool	operator!= (const ConformerQuantity &other) const

Detailed Description

<avogadro/core/conformerquantity.h>

A molecule holding several coordinate sets – conformers, the steps of a relaxed scan, the frames of a dynamics run – can be asked for any number of quantities that take one value per set: its energy, how far it has moved, how hot it is, or the bond length someone is scanning. This names one of them, and the free functions below enumerate and evaluate them, so that a plot and a table put the same list in front of the user.

The values are unit-bearing but carry no unit conversion of their own; see unit() for what each one is measured in.

Member Enumeration Documentation

Type

enum class Type

strong

Enumerator
Frame	The position of the coordinate set in the trajectory, counting at 0.
Time	Elapsed time, in picoseconds. See frameInterval().
Rmsd	Root mean square displacement from the first set, in Angstrom.
Energy	Energy relative to the lowest set, in the file's own units.
Forces	RMS gradient, in the file's own units.
MeanSpeed	Mean atomic speed, in Angstrom per picosecond.
Temperature	Instantaneous temperature, in Kelvin.
Coordinate	A distance, angle or torsion followed across the sets.

Member Function Documentation

coordinate()

const Constraint & coordinate

(

)

const

Returns

the coordinate this quantity measures. Only meaningful for a Coordinate quantity; the default-constructed Constraint returned otherwise measures nothing and reports itself invalid.

identifier()

std::string identifier

(

)

const

Returns

a name for this quantity that survives the list being rebuilt.

The quantities available change as constraints are added and atoms are deleted, so a position in the list is no way to remember which one the user was looking at. A coordinate is named by the atoms it measures, everything else by its type; the two cannot collide, since only a coordinate carries a separator.

unit()

std::string unit

(

)

const

Returns

the unit the values are measured in ("Å", "ps", "K"), or an empty string for a quantity that is dimensionless (Frame) or whose unit comes from the file rather than from here (Energy, Forces).

For an Energy quantity, ask energyUnit() of the molecule instead: a reader that knows what its program writes records it there.

Not translated: these are symbols, and the same in every locale.

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The documentation for this class was generated from the following file:

• conformerquantity.h