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Macros

Some macros ISIM needs such as natural constants and fixed program parameters as well as control variables for the use of function-like macros in every file (nearly redundant in the current version). More...

Files
file	various.h
	Contains macro definitions.
Defines
#define	COULOMB_FACTOR(eps_w)   (Vunit_ec*Vunit_ec/(4.0*1.0e-10*Vunit_pi*Vunit_eps0*eps_w))
	Definition of the pre-factor in Coulomb's law in A*kJ/(mol*'e'). More...
#define	EPS_W   78.36
	Definition of the relative permittivity of pure water (dimensionless). More...
#define	MAX_DISPL   2.0
	Definition of the sidelength of the particle-centered cube, to which moving attempts are restricted (in ). More...
#define	MIN_P_NUMBER   11.0
	Definition of the minimum number of ions of one type to be present within a parametrization simulation. More...
#define	MAX_PROBE_RAD   5.0
	Definition of the maximum probe radius for an accessibility check via the 'vacc'-class (in ).
#define	MIN_ION_RAD   1.5
	Generic ion radius (in ) for volume estimation for PQR-based macromolecules.
#define	VOLUME_CALC_RES   1.0
	Length (in ) of cubic grid cell used for volume estimation of PQR-based macromolecules.
#define	VACCMAXNBOR   20
	Definition of the maximum number of near neighbors for an accessibility operation via the 'gacc'-class.
#define	_TWISTER_INLINES_   1
	Macro to turn on pseudo-inline functions for the 'twister'-"class" (if there were some ...).
#define	_ANALYSIS_INLINES_   1
	Macro to turn on pseudo-inline functions for the 'analysis'-class (if there were some ...).
#define	_SSYSTEM_INLINES_   1
	Macro to turn on pseudo-inline functions for the 'ssystem'-class (if there were some ...).
#define	_PARAMS_INLINES_   1
	Macro to turn on pseudo-inline functions for the 'params'-class (if there were some ...).
#define	_MACROMOLECULE_INLINES_   1
	Macro to turn on pseudo-inline functions for the 'macromolecule'-class (if there were some ...).
#define	_IONLIST_INLINES_   1
	Macro to turn on pseudo-inline functions for the 'ionlist'-class (if there were some ...).
#define	_ENERGY_INLINES_   1
	Macro to turn on pseudo-inline functions for the 'energy'-class (if there were some ...).

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Detailed Description

Some macros ISIM needs such as natural constants and fixed program parameters as well as control variables for the use of function-like macros in every file (nearly redundant in the current version).

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Define Documentation

#define COULOMB_FACTOR (  eps_w    )     (Vunit_ec*Vunit_ec/(4.0*1.0e-10*Vunit_pi*Vunit_eps0*eps_w))

Definition of the pre-factor in Coulomb's law in A*kJ/(mol*'e'). Takes relative solvent permittivity as argument

#define EPS_W   78.36

Definition of the relative permittivity of pure water (dimensionless). This is only the default-value. It is overwritten by user input.

#define MAX_DISPL   2.0

Definition of the sidelength of the particle-centered cube, to which moving attempts are restricted (in ). This is only the default-value. It is overwritten by user input.

#define MIN_P_NUMBER   11.0

Definition of the minimum number of ions of one type to be present within a parametrization simulation. This is only the default-value. It is overwritten by user input.

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