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analysis Struct Reference
[analysis class]

Definition of analysis class. More...

#include <analysis.h>

List of all members.

Public Attributes
double *	gridxyz
double *	pgrid
int **	ngrid
double *	normvol
double *	cellvol
int	gridpoints
int	gridres
int	potcount
double	pcres
int *	pcxmax
int ***	pccount
int ***	pccontr
double *	pcradii
double *	pclengths
int **	pcammcount
int	pcmmxmax
FILE *	GEnergy
FILE *	MEnergy
FILE *	SEnergy
FILE *	Numbers
FILE *	log
FILE *	error
char *	errname
char *	logname
int(*	analysis_grbuilder )(struct analysis *thee, ssystem *kalle)
int(*	analysis_get_gridpoint )(double rad, double len, int res, double *xyz)
void(*	analysis_paircorr )(struct analysis *thee, ssystem *kalle, int step)

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Detailed Description

Definition of analysis class.

Data members include all grid-related stuff (partially in form of function pointers), variables for pair correlation functions and output file pointers

Author:

Andreas Vitalis

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Member Data Documentation

int(* analysis::analysis_get_gridpoint)(double rad, double len, int res, double *xyz)

Function pointer: Navigate on spherical or cylindrical grid

int(* analysis::analysis_grbuilder)(struct analysis *thee, ssystem *kalle)

Function pointer: Build spherical or cylindrical analysis grid

void(* analysis::analysis_paircorr)(struct analysis *thee, ssystem *kalle, int step)

Function pointer: Do pair correlation analysis for spherical or cylindrical simulation system

double* analysis::cellvol

Volumes in of cells defined by grid points, only used for spherical case (cylindrical ones are calculated when used)

char* analysis::errname

Input path-dependent filename for job's error-file

FILE* analysis::error

Output file: error-file

FILE* analysis::GEnergy

Output file: global energy

int analysis::gridpoints

Number of actual points in analysis grid

int analysis::gridres

Resolution for grid (this value cubed gives the number of grid points)

double* analysis::gridxyz

Array to store Cartesian coordinates (in ) of points of analysis grid: {x1,y1,z1,x2,y2,z2,...,xn,yn,zn}

FILE* analysis::log

Output file: log-file

char* analysis::logname

Input path-dependent filename for job's log-file

FILE* analysis::MEnergy

Output file: energy during minimization

int** analysis::ngrid

Pointer to an array of pointers each pointing to an array of integers to store numbers of ions assigned to grid points (different columns for each type, indexing starts at '1')

double* analysis::normvol

Array to store volumes for normalization in (subshells of the simulation system)

FILE* analysis::Numbers

Output file: numbers

int** analysis::pcammcount

2D-Array, counts particles found dependent on type (first column, indexing starts at '1') and distance from macromolecule's surface (second column, indexing starts at '1')

int*** analysis::pccontr

Triple pointer realization of a 3D-array, counts particles contributing dependent on their type (first column, indexing starts at '1'), their location (column 2, indexing starts at '0') and distance of the particles found (column 3, indexing starts at '1')

int*** analysis::pccount

Triple pointer realization of a 3D-array, counts particles found dependent on ion type combination (first column, indexing starts at '1', goes {11,12,...,1N,21,22,...,2N,...,N1,N2,...,NN}), location of the central particle for the actual analysis (column 2, indexing starts at '0') and distance of the particles found (column 3, indexing starts at '1')

double* analysis::pclengths

Only used for cylindrical systems: Lengths of tubes

int analysis::pcmmxmax

Maximum allowed distance (in multiples of 'pcres') for macromolecule's ion distribution function

double* analysis::pcradii

Radii of shells/tubes for pair correlation part

double analysis::pcres

Resolution for pair correlation functions (separation of points on the x-axis of g-function plots in )

int* analysis::pcxmax

Array to store maximum distances (in multiples of 'pcres') for pair correlation functions (analysis should not scan volumes outside the simulation system)

double* analysis::pgrid

Array to store potential at grid points (indexing starts at '1')

int analysis::potcount

Counter, how often potential calculation on the analysis grid was performed

FILE* analysis::SEnergy

Output file: energy during shuffling

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

• analysis.h

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