readers.h File Reference

Functions declaration to read atomic coordinates. More...

#include "read_isaacs.h"

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Functions
int	set_v_dummy (gchar *this_word)
	check if dummy is used for unknown species, if not then ask what to do
double	get_z_from_periodic_table (gchar *lab)
	get Z from atom label
void	allocatoms (project *this_proj)
	allocate project data
chemical_data *	alloc_chem_data (int spec)
	allocate chemistry data
void	add_reader_info (gchar *info, int mid)
	append information message to the reader information
void	reader_info (gchar *type, gchar *sinf, int val)
	display reader information
void	format_error (int stp, int ato, gchar *mot, int line)
	Message to display an error message.
void	check_for_species (double v, int ato)
	Fill the species for each atom and the associated data.

Variables
FILE *	coordf
coord_file *	this_reader
gchar *	this_line
char *	this_word
gchar **	coord_line
line_node *	head
line_node *	tail

Detailed Description

Functions declaration to read atomic coordinates.

Author

Sébastien Le Roux sebas.nosp@m.tien.nosp@m..lero.nosp@m.ux@i.nosp@m.pcms..nosp@m.unis.nosp@m.tra.f.nosp@m.r

Definition in file readers.h.

Function Documentation

add_reader_info()

void add_reader_info ( gchar * info, int mid )

extern

append information message to the reader information

Parameters

info	the reader information message
mid	message type (0 = error, 1 = warning)

Definition at line 86 of file read_coord.c.

alloc_chem_data()

chemical_data * alloc_chem_data ( int spec )

extern

allocate chemistry data

Parameters

spec	the number of chemical species

Definition at line 186 of file open_p.c.

allocatoms()

void allocatoms ( project * this_proj )

extern

allocate project data

Parameters

this_proj

the target project

Definition at line 160 of file open_p.c.

check_for_species()

void check_for_species ( double v, int ato )

extern

Fill the species for each atom and the associated data.

Parameters

v	Z
ato	the atom id

Definition at line 196 of file read_coord.c.

format_error()

void format_error ( int stp, int ato, gchar * mot, int line )

extern

Message to display an error message.

Parameters

stp	the MD step id
ato	Atom id
mot	Message
line	Line with the error

Definition at line 116 of file read_coord.c.

get_z_from_periodic_table()

double get_z_from_periodic_table ( gchar * lab )

extern

get Z from atom label

Parameters

lab	the atomic label

Definition at line 304 of file w_library.c.

reader_info()

void reader_info ( gchar * type, gchar * sinf, int val )

extern

display reader information

Parameters

type	File type
sinf	Information message
val	Value to present

Definition at line 101 of file read_coord.c.

set_v_dummy()

int set_v_dummy ( gchar * this_word )

extern

check if dummy is used for unknown species, if not then ask what to do

Parameters

this_word

the chemical species label

Definition at line 142 of file read_coord.c.

Variable Documentation

coord_line

gchar** coord_line

extern

Definition at line 72 of file read_coord.c.

coordf

FILE* coordf

extern

Definition at line 70 of file read_coord.c.

head

line_node* head

extern

Definition at line 75 of file read_coord.c.

tail

line_node* tail

extern

Definition at line 76 of file read_coord.c.

this_line

gchar* this_line

extern

Definition at line 73 of file read_coord.c.

this_reader

coord_file* this_reader

extern

Definition at line 71 of file read_coord.c.

this_word

char* this_word

extern

Definition at line 74 of file read_coord.c.