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Visualization of the evolution of a quantity during the simulation

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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

  1. 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
  2. Run the R.I.N.G.S. code
  3. Download the "3DrawDX" OpenDX module
  4. Using OpenDX open the "3DrawDX" module
  5. 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.

  1. 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
  1. 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.        #
    ...
  2. Run the R.I.N.G.S. code ex:
    ]$ rings my-input
  3. Download the "3DrawDX" OpenDX module
  4. Using OpenDX open the "3DrawDX" module
    Please follow the procedure as describe in details for the visualization of the strong ring algorithm
  5. Using the "Main Interface" of the "3DrawDX" module open the file named "MY_WORKING_DIRECTORY/dx/evol/property/property.dx"
    Open file which contains the evolution of the property
  6. Enable/activate the visualization in the "Drawing and Axis Settings" window and visualize
    Evolution of the partial g(r) Ge-S along the simulation

 

Last Updated on Sunday, 15 November 2009 13:10  

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