#include <global.h>
Definition at line 888 of file global.h.
◆ atoms
Atom list: atoms[steps][natomes]
Definition at line 910 of file global.h.
◆ bondfile
Name of the file to ouput bonding information, if any
Definition at line 897 of file global.h.
◆ calc_time
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
Periodicity data
Definition at line 909 of file global.h.
◆ chemistry
◆ coord
◆ coordfile
Name of atomic coordinates file, if any
Definition at line 896 of file global.h.
◆ cp2k_input
CP2K input files:
0 = Ab-initio,
1= QM-MM
Definition at line 975 of file global.h.
◆ cpmd_input
CPMD input files:
0 = Ab-initio,
1= QM-MM
Definition at line 974 of file global.h.
◆ csdata
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
Chain statistics allocation parameter: CNUMA
Definition at line 943 of file global.h.
◆ csparam
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
The curves, graph for the results of the calculations
Definition at line 961 of file global.h.
◆ delta
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
Trigger the calculation of the distance matrix ? yes / no
Definition at line 900 of file global.h.
◆ dummies
Number of atoms including extra cells
Definition at line 904 of file global.h.
◆ fact
Gaussian smoothing factors:
0 = gr,
1 = sq,
2 = sk,
3 = gftt
Definition at line 956 of file global.h.
◆ force_field
Classical MD input files:
0 = DL_POLY,
1 = LAMMPS
Definition at line 973 of file global.h.
◆ id
◆ idcc
Pointers for the curves
Definition at line 959 of file global.h.
◆ initgl
Was OpenGL rendering initialized ? yes / no
Definition at line 965 of file global.h.
◆ initok
Curves initizalization
Definition at line 915 of file global.h.
◆ max
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
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
Description of the topology
Definition at line 971 of file global.h.
◆ modelgl
The OpenGL widget
Definition at line 967 of file global.h.
◆ name
◆ natomes
Number of atoms
Definition at line 903 of file global.h.
◆ newproj
New project ? yes / no
Definition at line 898 of file global.h.
◆ next
◆ nspec
Number of chemical species
Definition at line 902 of file global.h.
◆ num_delta
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
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
total number of curves for this project
Definition at line 960 of file global.h.
◆ prev
◆ projfile
Name of the project file, if any
Definition at line 895 of file global.h.
◆ rsdata
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
Ring statistics parameters: 0 = Search type, 1 = Ring's allocation parameter NUMA
Definition at line 927 of file global.h.
◆ rsparam
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
Run this project ? yes / no
Definition at line 899 of file global.h.
◆ runc
Trigger to run bonds, angles and molecules analysis
Definition at line 918 of file global.h.
◆ runok
Analysis calculation availability
Definition at line 914 of file global.h.
◆ sk_advanced
◆ steps
Number of MD steps
Definition at line 905 of file global.h.
◆ text_buffer
The text buffer for the results of the calculations
Definition at line 958 of file global.h.
◆ tfile
File format for the atomic coordinates, when imported
Definition at line 901 of file global.h.
◆ tmp_pixels
Saved size of the OpenGL window
Definition at line 966 of file global.h.
◆ tunit
Time unit between steps, if MD
Definition at line 906 of file global.h.
◆ visok
Analysis calculation confirmation
Definition at line 916 of file global.h.
◆ xcor
S(q) X-rays type of calculation: f(q) (1) or approximated (0)
Definition at line 917 of file global.h.
The documentation for this struct was generated from the following file: