The R.I.N.G.S. code allows the user to visualize in 3D the evolution of some quantities (g(r), S(q), bond angles distribution, dihedral angles distribution) during the simulation
- Activate the calculation of the chosen property for each step of the dynamic, or each configuration in the data file(s), in the "options" file
- Run the R.I.N.G.S. code
- Download the "3DrawDX" OpenDX module
- Using OpenDX open the "3DrawDX" module
- Browse and open the corresponding "property.dx" file in the directory named "MY_WORKING_DIRECTORY/dx/evol/property.dx"
Visualizing the 3D evolution of some quantities during the simulation
The procedure is illustrated in details in the following example.
- The evolution of the following quantities can be displayed in 3D using OpenDX:
- Total simulated distribution functions g(r) and G(r)
- Partial distribution functions gαβ(r) and Gαβ(r)
- Total neutrons and X-rays weighted distribution functions g(r) and G(r)
- Total neutrons and X-rays structure factors
- Bond angles distribution
- Dihedral angles distribution
- Activate the output of the calculation of these properties for each step of the dynamics, or each configuration of the data files, in the "options" file
]$ cd MY_WORKING_DIRECTORY
]$ ls -l
drwxrwxr-x 2 user user-group 4,0K janv. 31 00:33 data
-rw-r--r-- 1 user user-group 2,0K janv. 31 00:33 my-input
-rw-r--r-- 1 user user-group 3,1K janv. 31 00:33 options
]$ vi options... Evol .false. # ...=> ... Evol .true. # ... - Run the R.I.N.G.S. code ex:
]$ rings my-input - Download the "3DrawDX" OpenDX module
- Using OpenDX open the "3DrawDX" module
Please follow the procedure as describe in details for the visualization of the strong ring algorithm - Using the "Main Interface" of the "3DrawDX" module open the file named "MY_WORKING_DIRECTORY/dx/evol/property/property.dx"
- Enable/activate the visualization in the "Drawing and Axis Settings" window and visualize
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