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Program MAP_CRYSTAL_AVIEW

  1. Provenance of code.
  2. Purpose of code.
  3. Specification.
  4. Description of subroutine's operation.
  5. References.
  6. Parameter descriptions.
  7. Error indicators.
  8. Accuracy estimate.
  9. Any additional information.
  10. Example of code
  11. Auxiliary subroutines required.
  12. Keywords.
  13. Download.
  14. Links.

Provenance of Source Code

Dr. Kunio Takahashi,
Associate Professor,
Tokyo Institute of Technology,
2-12-1 O-okayama, Meguro-ku,
Tokyo 152-8552, JAPAN.

E-mail: takahak@mep.titech.ac.jp


Added to MAP: July 1999.

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Purpose

MAP_CRYSTAL_AView is an interactive program which produces pictures of multi-atomic systems and enables the user to rotate and view them from any desired orientation.

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Specification

Language:Executable program only.
Product form:Executable file and sample data files.
System requirements:IBM PC/AT or compatible computer.
Intel 8086 CPU or later/compatible.
Windows 95, Windows 98, or NT4.0 (or later).

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Description

MAP_CRYSTAL_AVIEW is an interactive program which is designed to produce pictures of multi-atomic systems and enables the user to rotate and view them from any desired orientation. As these pictures can be copied to the clipboard or to other files in scalable formats, this application is a useful aid in the preparation of scientific/engineering papers and reports. The software available on this website is Aview version 1.1.4 (6-7-1999). The latest version can be downloaded from the Aview homepage [1]. The user must provide in an input file the co-ordinates of each atom in the picture. Some of the features available in the program for modifying the form of the picture include:


Data and Parameter Files

AView uses two kinds of files to record details about the pictures: data files (filename.dat) and parameter files (filename.avp).

The data files must be produced by the user and provide information on the position (x,y,z) and type (Mi) of each atom in the picture. The format of the file is as follows:

C
C Comment lines in the file should begin with C
C
      x1    y1    z1    M1
      x2    y2    z2    M2
      x3    y3    z3    M3
      ....

The following restrictions apply to the input data:

  1. The total number of atoms must not be greater than 1,000,000.
  2. The number of different types of atoms must not exceed 100.
  3. The number of characters used to identify the different types of atoms (Mi) must not be greater than 4.

The data files are not modified in any way by the program. Some example data files (*.dat) are provided with the program.

The parameter files are created by AView to record the parameters used to draw the picture. e.g. atom size and colour; background colour; orientation; picture size.


Installing and Running the Program

The downloadable file, AView114.zip, contains the following files:

The file AView114.zip must be expanded using a suitable program such as WinZip. The only file needed to run the program is the executable file, AView.exe. It is recommended that the directories /doc and /sample and their contents are placed in the same directory as AView.exe. To run the program just double-click on the file AView.exe. Sample data files can then be read into the program by selecting the menu options `File' and `Open data file'. Further details can be found in the file readme-e.txt.


Copyright Notice, Licence Agreement and Redistribution

This program was compiled using MS-VisualC++6.0 Enterprise Version. All rights of this software are reserved by the author (Kunio TAKAHASHI) except for that part belonging to Microsoft. However, you may use, copy, and distribute this software for free. When redistributing this software, you are recommended to include at least all the files listed above. The author and distributor accept no responsibility for any results of using this software. The user must assume all risks when using it.

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References

  1. AView home-page: http://www.mep.titech.ac.jp/KTakahashi/AView/.
  2. See also Dr. Kunio Takahashi's web-site at http://www.mep.titech.ac.jp/KTakahashi/.

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Parameters

Input parameters

xi - real
xi is the x co-ordinate of the ith atom.

yi - real
yi is the y co-ordinate of the ith atom.

zi - real array
zi is the z co-ordinate of the ith atom.

Mi - character string
Mi is an identity label for the ith atom and is used to classify the atoms into different groups.

Output parameters

Image files
The pictures can be saved as a PostScript file (*.ps), an Encapsulated PostScript file (*.eps), an Enhanced Meta file (*.mgf), an Ngraph Shell file (*.ngp) or to the clipboard.

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Error Indicators

None.

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Accuracy

No information supplied.

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Further Comments

None.

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Example

1. Program text

       Complete program.

2. Program data

C Scalable position data file 
C 5 atoms in a diamond structure
C The nearest neighbour distance is 1 (normalized)
C
C 0                   0                   0
C 0                   0                   1
C DSQRT(8)/3          0                  -1/3
C-DSQRT(2)/3         +DSQRT(2/3)         -1/3
C-DSQRT(2)/3         -DSQRT(2/3)         -1/3
C
 +0.000000000000E+00 +0.000000000000E+00 +0.000000000000E+00 Si_C
C
 +0.000000000000E+00 +0.000000000000E+00 +1.000000000000E+00 Si_1
 +9.428090415821E-01 +0.000000000000E+00 -3.333333333333E-01 Si_1
 -4.714045207910E-01 +8.164965809277E-01 -3.333333333333E-01 Si_1
 -4.714045207910E-01 -8.164965809277E-01 -3.333333333333E-01 Si_1

3. Program results

Image of the atomic system.

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Auxiliary Routines

None.

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Keywords

atoms, image, picture, rotation

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Download

Download MAP files
Download program and data files

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