atomes 1.3.1
atomes: an atomic scale modeling tool box
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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
atomes_analysis ** analysis
gboolean runc [3]
int xcor
int rsearch [2]
int rsparam [5][6]
double rsdata [5][5]
int csearch
int csparam [7]
double csdata [2]
double sk_advanced [2][2]
int skt_sets
int skt_corr_threshold
gboolean skt_all_sets
int skt_n_data_sets
int * skt_step_id
int sqw_sets
int sqw_n_data_sets
double * sqw_q_id
int sqw_freq
GtkTextBuffer * text_buffer [NITEMS]
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 1014 of file global.h.

Field Documentation

◆ analysis

atomes_analysis** analysis

< Analysis:
0 = gr,
1 = sq,
2 = sk,
3 = gftt,
4 = bd,
5 = an,
6 = frag-mol,
7 = ch,
8 = sp,
9 = msd
10 = skt The analysis data and results

Definition at line 1041 of file global.h.

◆ atoms

atom** atoms

Atom list: atoms[steps][natomes]

Definition at line 1036 of file global.h.

◆ bondfile

char* bondfile

Name of the file to output bonding information, if any

Definition at line 1023 of file global.h.

◆ cell

cell_info cell

Periodicity data

Definition at line 1035 of file global.h.

◆ chemistry

chemical_data* chemistry

Chemical data

Definition at line 1033 of file global.h.

◆ coord

coord_info* coord

Coordination(s) data

Definition at line 1034 of file global.h.

◆ coordfile

char* coordfile

Name of atomic coordinates file, if any

Definition at line 1022 of file global.h.

◆ cp2k_input

cp2k* cp2k_input[2]

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

Definition at line 1105 of file global.h.

◆ cpmd_input

cpmd* cpmd_input[2]

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

Definition at line 1104 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 1075 of file global.h.

◆ csearch

int csearch

Chain statistics allocation parameter: CNUMA

Definition at line 1065 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 1067 of file global.h.

◆ dmtx

gboolean dmtx

Trigger the calculation of the distance matrix ? yes / no

Definition at line 1026 of file global.h.

◆ dummies

int dummies

Number of atoms including extra cells

Definition at line 1030 of file global.h.

◆ force_field

classical_field* force_field[2]

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

Definition at line 1103 of file global.h.

◆ id

int id

Project ID

Definition at line 1019 of file global.h.

◆ initgl

gboolean initgl

Was OpenGL rendering initialized ? yes / no

Definition at line 1095 of file global.h.

◆ modelfc

model* modelfc

Description of the topology

Definition at line 1101 of file global.h.

◆ modelgl

glwin* modelgl

The OpenGL widget

Definition at line 1097 of file global.h.

◆ name

char* name

Project name

Definition at line 1020 of file global.h.

◆ natomes

int natomes

Number of atoms

Definition at line 1029 of file global.h.

◆ newproj

gboolean newproj

New project ? yes / no

Definition at line 1024 of file global.h.

◆ next

project* next

Definition at line 1115 of file global.h.

◆ nspec

int nspec

Number of chemical species

Definition at line 1028 of file global.h.

◆ prev

project* prev

Definition at line 1116 of file global.h.

◆ projfile

char* projfile

Name of the project file, if any

Definition at line 1021 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 1058 of file global.h.

◆ rsearch

int rsearch[2]

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

Definition at line 1048 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 1051 of file global.h.

◆ run

gboolean run

Run this project ? yes / no

Definition at line 1025 of file global.h.

◆ runc

gboolean runc[3]

Trigger to run bonds, angles and molecules analysis

Definition at line 1044 of file global.h.

◆ sk_advanced

double sk_advanced[2][2]

Probability triggered k sampling, 0 = SKD, 1 = SKT

Definition at line 1079 of file global.h.

◆ skt_all_sets

gboolean skt_all_sets

Output calculation results for all t steps

Definition at line 1082 of file global.h.

◆ skt_corr_threshold

int skt_corr_threshold

Minium number of correlated configurations to compute S(k,t)

Definition at line 1081 of file global.h.

◆ skt_n_data_sets

int skt_n_data_sets

Number of configuration(s) to save when computing S(k,t)

Definition at line 1083 of file global.h.

◆ skt_sets

int skt_sets

Total number of S(k,t) curves

Definition at line 1080 of file global.h.

◆ skt_step_id

int* skt_step_id

List of t step(s) to save when computing S(k,t)

Definition at line 1084 of file global.h.

◆ sqw_freq

int sqw_freq

Frequency intervals

Definition at line 1088 of file global.h.

◆ sqw_n_data_sets

int sqw_n_data_sets

Number of q vector(s) to compute S(q,w)

Definition at line 1086 of file global.h.

◆ sqw_q_id

double* sqw_q_id

List of q vector(s) to compute S(q,w)

Definition at line 1087 of file global.h.

◆ sqw_sets

int sqw_sets

Total number of S(q,w) curves

Definition at line 1085 of file global.h.

◆ steps

int steps

Number of MD steps

Definition at line 1031 of file global.h.

◆ text_buffer

GtkTextBuffer* text_buffer[NITEMS]

The text buffer for general information

Definition at line 1090 of file global.h.

◆ tfile

int tfile

File format for the atomic coordinates, when imported

Definition at line 1027 of file global.h.

◆ tmp_pixels

int tmp_pixels[2]

Saved size of the OpenGL window

Definition at line 1096 of file global.h.

◆ tunit

int tunit

Time unit between steps, if MD

Definition at line 1032 of file global.h.

◆ xcor

int xcor

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

Definition at line 1045 of file global.h.

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