Estimates of various physical quantities. More...

#include <IMP/atom/atom_config.h>
#include "Residue.h"
#include <IMP/base_types.h>

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Namespaces
	IMP
	Base functionality and abstract base classes for representation, scoring and sampling.

	IMP::atom
	Functionality for loading, creating, manipulating and scoring atomic structures.

Functions
double	IMP::atom::get_diffusion_angle (double D, double dtfs)

double	IMP::atom::get_diffusion_coefficient (const algebra::Vector3Ds &displacements, double dt)

double	IMP::atom::get_diffusion_coefficient (const algebra::Vector3Ds &displacements, const Floats &dts)

double	IMP::atom::get_diffusion_length (double D, double t)

double	IMP::atom::get_diffusion_length (double D, double force, double t, double temp=-1)

double	IMP::atom::get_einstein_diffusion_coefficient (double r, double temp=-1)

double	IMP::atom::get_einstein_rotational_diffusion_coefficient (double r, double temp=-1)

double	IMP::atom::get_kd (double na, double nb, double nab, double volume)

double	IMP::atom::get_molarity (double n, double volume)

double	IMP::atom::get_rotational_diffusion_coefficient (const algebra::Rotation3Ds &orientations, double dt)

Estimator Functions
These functions allow you to estimate physical quantities relating to biomolecules.
enum	IMP::atom::ProteinDensityReference { ALBER, HARPAZ, ANDERSSON, TSAI, QUILLIN, SQUIRE }

double	IMP::atom::get_protein_density_from_reference (ProteinDensityReference densityReference)

double	IMP::atom::get_volume_from_mass (double m, ProteinDensityReference ref=ALBER)
	Estimate the volume of a protein from its mass. More...

double	IMP::atom::get_mass_from_volume (double v, ProteinDensityReference ref=ALBER)
	Estimate the mass of a protein from its volume. More...

double	IMP::atom::get_mass_from_number_of_residues (unsigned int num_aa)
	Estimate the mass of a protein from the number of amino acids. More...

double	IMP::atom::get_volume_from_residue_type (ResidueType rt)
	Return an estimate for the volume of a given residue. More...

Energy conversions
Convert energy from kcal/mol to femtojoules
double	IMP::atom::get_energy_in_femto_joules (double energy_in_kcal_per_mol)

double	IMP::atom::get_force_in_femto_newtons (double force_in_kcal_per_mol_per_angstrom)
	Convert force from kcal/mol/A to femtonewtons. More...

double	IMP::atom::get_spring_constant_in_femto_newtons_per_angstrom (double k_in_kcal_per_mol_per_angstrom_square)
	Convert spring constant from kcal/mol/A^2 to femtonewton/A. More...

Detailed Description

Estimates of various physical quantities.

Definition in file estimates.h.

Namespaces