project Struct Reference

#include <global.h>

Collaboration diagram for project:

Data Fields
int	id
char *	name
char *	projfile
char *	coordfile
char *	bondfile
gboolean	newproj
gboolean	run
gboolean	dmtx
int	tfile
int	nspec
int	natomes
int	dummies
int	steps
int	tunit
chemical_data *	chemistry
coord_info *	coord
cell_info	cell
atom **	atoms
gboolean	runok [NGRAPHS]
gboolean	initok [NGRAPHS]
gboolean	visok [NGRAPHS]
int	xcor
gboolean	runc [3]
int	numc [NGRAPHS]
int	num_delta [NGRAPHS]
double	calc_time [NGRAPHS]
double	delta [NGRAPHS]
double	min [NGRAPHS]
double	max [NGRAPHS]
int	rsearch [2]
int	rsparam [5][6]
double	rsdata [5][5]
int	csearch
int	csparam [7]
double	csdata [2]
double	fact [4]
double	sk_advanced [2]
GtkTextBuffer *	text_buffer [NITEMS]
tint *	idcc [NGRAPHS]
int	numwid
Curve **	curves [NGRAPHS]
gboolean	initgl
int	tmp_pixels [2]
glwin *	modelgl
model *	modelfc
classical_field *	force_field [2]
cpmd *	cpmd_input [2]
cp2k *	cp2k_input [2]
project *	next
project *	prev

Detailed Description

Definition at line 888 of file global.h.

Field Documentation

atoms

atom** atoms

Atom list: atoms[steps][natomes]

Definition at line 910 of file global.h.

bondfile

char* bondfile

Name of the file to ouput bonding information, if any

Definition at line 897 of file global.h.

calc_time

double calc_time[NGRAPHS]

Calculation time:
0 = gr,
1 = sq,
2 = sk,
3 = gftt,
4 = bd,
5 = an,
6 = frag-mol,
7 = ch,
8 = sp,
9 = msd

Definition at line 922 of file global.h.

cell

cell_info cell

Periodicity data

Definition at line 909 of file global.h.

chemistry

chemical_data* chemistry

Chemical data

Definition at line 907 of file global.h.

coord

coord_info* coord

Coordination(s) data

Definition at line 908 of file global.h.

coordfile

char* coordfile

Name of atomic coordinates file, if any

Definition at line 896 of file global.h.

cp2k_input

cp2k* cp2k_input[2]

CP2K input files:
0 = Ab-initio,
1= QM-MM

Definition at line 975 of file global.h.

cpmd_input

cpmd* cpmd_input[2]

CPMD input files:
0 = Ab-initio,
1= QM-MM

Definition at line 974 of file global.h.

csdata

double csdata[2]

Results for the chain statistics:
0 = Total number of chains) per MD step: CpS,
1 = Standard deviation for CpS

Definition at line 953 of file global.h.

csearch

int csearch

Chain statistics allocation parameter: CNUMA

Definition at line 943 of file global.h.

csparam

int csparam[7]

Chain statistics parameters:
0 = Initial node(s) for the search: selected chemical species or all atoms,
1 = Search only for AAAA chains or not,
2 = Search only for ABAB chains or not,
3 = Include Homopolar bond(s) in the analysis or not,
4 = Search only for 1-(2)n-1 chains,
5 = Maximum size of chain for the search Rmax 6 = Analysis completed and chains were found (yes / no)

Definition at line 945 of file global.h.

curves

Curve** curves[NGRAPHS]

The curves, graph for the results of the calculations

Definition at line 961 of file global.h.

delta

double delta[NGRAPHS]

Discretization:
0 = gr,
1 = sq,
2 = sk,
3 = gftt,
4 = bd,
5 = an,
6 = frag-mol,
7 = ch,
8 = sp,
9 = msd

Definition at line 923 of file global.h.

dmtx

gboolean dmtx

Trigger the calculation of the distance matrix ? yes / no

Definition at line 900 of file global.h.

dummies

int dummies

Number of atoms including extra cells

Definition at line 904 of file global.h.

fact

double fact[4]

Gaussian smoothing factors:
0 = gr,
1 = sq,
2 = sk,
3 = gftt

Definition at line 956 of file global.h.

force_field

classical_field* force_field[2]

Classical MD input files:
0 = DL_POLY,
1 = LAMMPS

Definition at line 973 of file global.h.

id

int id

Project ID

Definition at line 893 of file global.h.

idcc

tint* idcc[NGRAPHS]

Pointers for the curves

Definition at line 959 of file global.h.

initgl

gboolean initgl

Was OpenGL rendering initialized ? yes / no

Definition at line 965 of file global.h.

initok

gboolean initok[NGRAPHS]

Curves initizalization

Definition at line 915 of file global.h.

max

double max[NGRAPHS]

Maximum x value:
0 = gr,
1 = sq,
2 = sk,
3 = gftt,
4 = bd,
5 = an,
6 = frag-mol,
7 = ch,
8 = sp,
9 = msd

Definition at line 925 of file global.h.

min

double min[NGRAPHS]

Minimum x value:
0 = gr,
1 = sq,
2 = sk,
3 = gftt,
4 = bd,
5 = an,
6 = frag-mol,
7 = ch,
8 = sp,
9 = msd

Definition at line 924 of file global.h.

modelfc

model* modelfc

Description of the topology

Definition at line 971 of file global.h.

modelgl

glwin* modelgl

The OpenGL widget

Definition at line 967 of file global.h.

name

char* name

Project name

Definition at line 894 of file global.h.

natomes

int natomes

Number of atoms

Definition at line 903 of file global.h.

newproj

gboolean newproj

New project ? yes / no

Definition at line 898 of file global.h.

next

project* next

Definition at line 985 of file global.h.

nspec

int nspec

Number of chemical species

Definition at line 902 of file global.h.

num_delta

int num_delta[NGRAPHS]

Number of x points:
0 = gr,
1 = sq,
2 = sk,
3 = gftt,
4 = bd,
5 = an,
6 = frag-mol,
7 = ch,
8 = sp,
9 = msd

Definition at line 921 of file global.h.

numc

int numc[NGRAPHS]

Number of curves:
0 = gr,
1 = sq,
2 = sk,
3 = gftt,
4 = bd,
5 = an,
6 = frag-mol,
7 = ch,
8 = sp,
9 = msd

Definition at line 920 of file global.h.

numwid

int numwid

total number of curves for this project

Definition at line 960 of file global.h.

prev

project* prev

Definition at line 986 of file global.h.

projfile

char* projfile

Name of the project file, if any

Definition at line 895 of file global.h.

rsdata

double rsdata[5][5]

Results for the ring statistics (first column the type of rings):
0 = Total number of ring(s) per MD step: RpS,
1 = Standard deviation for RpS,
2 = Number of ring(s) with size > Rmax that potentially exist per MD step: RpE,
3 = Standard deviation for RpE,
4 = calculation time for the analysis

Definition at line 937 of file global.h.

rsearch

int rsearch[2]

Ring statistics parameters: 0 = Search type, 1 = Ring's allocation parameter NUMA

Definition at line 927 of file global.h.

rsparam

int rsparam[5][6]

Ring statistics parameters (first column the type of rings):
0 = Initial node(s) for the search: selected chemical species or all atoms,
1 = Maximum size of ring for the search Rmax,
2 = Search only for ABAB rings or not,
3 = Include Homopolar bond(s) in the analysis or not,
4 = Include homopolar bond(s) when calculating the distance matrix,
5 = Analysis completed and rings were found (yes / no)

Definition at line 930 of file global.h.

run

gboolean run

Run this project ? yes / no

Definition at line 899 of file global.h.

runc

gboolean runc[3]

Trigger to run bonds, angles and molecules analysis

Definition at line 918 of file global.h.

runok

gboolean runok[NGRAPHS]

Analysis calculation availability

Definition at line 914 of file global.h.

sk_advanced

double sk_advanced[2]

Definition at line 957 of file global.h.

steps

int steps

Number of MD steps

Definition at line 905 of file global.h.

text_buffer

GtkTextBuffer* text_buffer[NITEMS]

The text buffer for the results of the calculations

Definition at line 958 of file global.h.

tfile

int tfile

File format for the atomic coordinates, when imported

Definition at line 901 of file global.h.

tmp_pixels

int tmp_pixels[2]

Saved size of the OpenGL window

Definition at line 966 of file global.h.

tunit

int tunit

Time unit between steps, if MD

Definition at line 906 of file global.h.

visok

gboolean visok[NGRAPHS]

Analysis calculation confirmation

Definition at line 916 of file global.h.

xcor

int xcor

S(q) X-rays type of calculation: f(q) (1) or approximated (0)

Definition at line 917 of file global.h.

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

• global.h