parameters.hh File Reference

utility functions that return constant values of the dipolar coupling constant or RDC scaling factor for the choice of the RDC atom type More...

#include <core/types.hh>
#include <core/scoring/nmr/types.hh>

Namespaces
	core
	A class for reading in the atom type properties.
	core::scoring
	core::scoring::nmr
	core::scoring::nmr::rdc

Functions
Real	core::scoring::nmr::rdc::rdc_ideal_bond_length (RDC_TYPE const &type)
	returns the ideal bond length, in case this is not calculated from the pose More...
Real	core::scoring::nmr::rdc::rdc_scaling_factor_toNH (RDC_TYPE const &type)
	returns the ratio (gA * gB) / (r * r * r) relative to N-H this can be used to scale all RDC values relative to NH values in which case one general form of the RDC equation can be used Note that the 15N gyromagnetic ratio is treated as positive here. To account for the different signs of the NH and CH dipolar coupling constant, the option correct_sign can be used which changes the sign of Dconst. More...
Real	core::scoring::nmr::rdc::rdc_scaling_factor_toCH (RDC_TYPE const &type)
	returns the ratio (gA * gB) / (r * r * r) relative to CA-HA this can be used to scale all RDC values relative to CAHA values in which case one general form of the RDC equation can be used Note that the 15N gyromagnetic ratio is treated as positive here. To account for the different signs of the NH and CH dipolar coupling constant, the option correct_sign can be used which changes the sign of Dconst. More...
Real	core::scoring::nmr::rdc::rdc_D_const (RDC_TYPE const &type, bool correct_sign=false)
	returns the dipolar coupling constant for two spins A and B in Hz/Ang^3 D_const = -(gA * gB * mu0 * hbar)/(4 * pi * pi) where gA, gB are the gyromagnetic ratios of the two spins and mu0 and hbar are the vacuum permeability and Planck's constant / 2*pi From: Kramer et al. (2004) Concepts Magn Reson Part A, 21, 10-21 It is a common NMR convention to treat the sign of the 15N gyromagnetic ratio as positive. As a consequence the sign of dipolar couplings of experiments not involving 15N is flipped. To account for that, I flip here the sign of the CH and CC dipolar coupling constants. To turn this behavior off, the user can set the option "correct_sign" to true. More...
Real	core::scoring::nmr::rdc::rdc_D_max (RDC_TYPE const &type, bool correct_sign=false)
	returns the maximal dipolar coupling constant (in Hz) for a given spin pair A and B taking into account a predefined distance r between A and B D_max = -(gA * gB * mu0 * hbar)/(4 * pi * pi * r^3) where gA, gB are the gyromagnetic ratios of the two spins and mu0 and hbar are the vacuum permeability and Planck's constant / 2*pi From: Kramer et al. (2004) Concepts Magn Reson Part A, 21, 10-21 It is a common NMR convention to treat the sign of the 15N gyromagnetic ratio as positive. As a consequence the sign of dipolar couplings of experiments not involving 15N is flipped. To account for that, I flip here the sign of the CH and CC dipolar coupling constants. To turn this behavior off, the user can set the option "correct_sign" to true. More...

Detailed Description

utility functions that return constant values of the dipolar coupling constant or RDC scaling factor for the choice of the RDC atom type

last Modified: 11/24/18

Author

Georg Kuenze (georg.nosp@m..kue.nosp@m.nze@v.nosp@m.ande.nosp@m.rbilt.nosp@m..edu)