8 #ifndef IMPATOM_ESTIMATES_H
9 #define IMPATOM_ESTIMATES_H
11 #include <IMP/atom/atom_config.h>
15 IMPATOM_BEGIN_NAMESPACE
73 (
unsigned int num_aa );
96 return n * 1e4 / (v * 6.02);
140 (
double D,
double t );
210 IMPATOMEXPORT
double get_energy_in_femto_joules
211 (
double energy_in_kcal_per_mol );
215 (
double force_in_kcal_per_mol_per_angstrom );
219 (
double k_in_kcal_per_mol_per_angstrom_square );
223 IMPATOM_END_NAMESPACE
double get_volume_from_residue_type(ResidueType rt)
Return an estimate for the volume of a given residue.
double get_einstein_rotational_diffusion_coefficient(double r, double temp=-1)
double get_protein_density_from_reference(ProteinDensityReference densityReference)
double 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.
double get_diffusion_length(double D, double force, double t, double temp=-1)
double get_mass_from_number_of_residues(unsigned int num_aa)
Estimate the mass of a protein from the number of amino acids.
double get_mass_from_volume(double v, ProteinDensityReference ref=ALBER)
Estimate the mass of a protein from its volume.
double get_kd(double na, double nb, double nab, double volume)
double get_diffusion_angle(double D, double dtfs)
double get_volume_from_mass(double m, ProteinDensityReference ref=ALBER)
Estimate the volume of a protein from its mass.
double get_rotational_diffusion_coefficient(const algebra::Rotation3Ds &orientations, double dt)
A decorator for Residues.
double get_molarity(double n, double volume)
double get_force_in_femto_newtons(double force_in_kcal_per_mol_per_angstrom)
Convert force from kcal/mol/A to femtonewtons.
double get_diffusion_coefficient(const algebra::Vector3Ds &displacements, const Floats &dts)
double get_einstein_diffusion_coefficient(double r, double temp=-1)