Use VisAtoms 2.1

Qing Hou

Université Libre de Bruxelles, Belgium

And

Sichuan University, China

 

CONTENTS

Overview

Input Files

Load the data

Change Background

Normalization

Change position

Change drawing style

Change sizes

 

 

 Save graphics

Pick atoms

Make cluster

Save configuration

 

Download

 

 

 


VisAtoms is a tool for the visualization of MD calculations. It provides 3D view of atomic structures of materials. By VisAtoms, one can rotate, translate, zoom and clip the scene. You can also edit the samples by deleting, moving, merging other samples. The graphics could be saved into bitmap files or AVI file for animations. This provides a convenient way to include the visualized MD results into presentations prepared by, for example, Word or PowerPoint. Here I present an introduction on how to use this software in a step by step way. The introduction is not complete. VisAtoms is simple to use. Users can try other functions on menus that are not mentioned here.

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A input file should be a text file. The data are arranged in columns. Each column represents coordinates of atoms, type of atom, color, radius, velocity or force. Not all of these quantities are required. Only coordinates for atoms are must-needed. Velocity and force are needed in your input file only when you want visualize the velocity field and the force field. Color and radius of atoms could be used to visualize other physical quantities, for example, the temperature field or potentials of atoms. If no color or radius information input, VisAtoms uses default values for them. In VisAtoms, RGB mode is used for color. Atoms could be given types. For example, in simulation the deposition of clusters on surface, you could set atoms of substrate as type 1, and atoms of clusters as type 2 etc.

One can add any comments or space lines on the head of input files. Each comment line should have ‘!’ as the first letter. Following is an example of data file.

 !*** This is an example of data file for VisAtoms.

! The first column is the type of atoms. 2-4 columns

! are position of atoms. The columns are seperated by

! space or comma. This is sample is a cluster

! deposition on a surface.

 

!Type, x y z

1, -1.676400e+000, -1.686000e+000, -1.086800e+000

1, -1.690600e+000, -1.446700e+000, -7.509200e-001

1, -1.787600e+000, -1.623400e+000, -7.458300e-001

1, -1.786800e+000, -1.729800e+000, -9.213300e-001

..., .........................., .........................., ...........................

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Click File-Open menu, you can load an input file. The following dialog box will appear:

 

Firstly, you should click the check boxes to choice the quantities that you want to input. Then, select a column on the left list box and select a quantity on the right list box. Then click " >>" button to associate the data and the quantity.

One can check Open continuously in the dialog box. You can open files and render the scene without stopping if your files have number as their extensions. Click File-Next menu or File-Previous to invoke this process.

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Click Option-Background menu. Change the components of R, G, B.

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The default size of box is assumed to be unit, i.e., the coordinate range is (–0.5, 0.5). Thus, after loading the data, you may find the graphics created is too large(if you use A or lattice unit for the coordinates of atoms) or too small (if you use cm for the coordinates of atoms). You can fit graphics into the viewport by click Edit-Normalization menu:

 

Then the graphics will be fit into the window:

 

 

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Click Action-Rotation- menus and Action-Scroll objec menus or corresponding toolbar to set the object at a suitable position to have a better view point:

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The atoms could be drawn in dots, circles, wire spheres or solid spheres. To change the drawing style by clicking Edit-Drawing style menu, The following dialog box popup.

 

You can draw an atom by the properties (color and style) of its kind if you check Draw by property of subsample. A subsample here is a group of atoms of the same kind. In this way, atoms of different kind could be drawn in different style. You can also draw atoms by their own properties if you Draw by property of each atom. In this case, all the atoms have the same style (dot is the default style) but could have different color or radii even for atoms of the same kind if input color or radius for each atom have input (see also INPUT FILE).

Following is the results of Draw by property of subsample. The atoms of type 1 are drawn in circle, type 2 and type 3 drawn in solid sphere.

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The size of the atoms are too small in this figure, thus you can make them bigger (or smaller) by click Action-Zoom-Make sphere larger (Action-Zoom-Make sphere smaller) or tool bar:

 

You can also change the length of vectors if you have display velocity or force field of atoms.

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Click File-Save image menu to save the current graphics.

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You can select an atom or a group of atoms in different picking mode, by clicking an atom. Click an atom twice, you can move the atom or the group atoms of its kind around by mouse. The picked atom(s) could be hidden, deleted, copy etc by click Edit-... menu.

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Another way to modify the configurations of a sample is to make subsample. Click Edit-Make cluster the following dialog box popup:

 

Input the equation(s) for the boundary that define a cluster. As an example above, I make a cylinder. Following is the results. Some atoms originally in substrate and cluster 1 and 2 form a new cluster.

 

After hide other cluster, the new cluster is something like following:

 

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Click File-Save configuration menu to save the coordinates of atoms that have been modified.

qhou@263.net

Comments or suggestions and error reports are welcome.

 

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