Structure Analysis Code v 1.0 by Wolfgang Lechner, Vienna/Amsterdam 2010-2012 wolfgang.lechner@gmail.com This source code is licensed under the Academic Free License Copyright by Wolfgang Lechner, 2010-2012 In addition to that I would like you to cite Wolfgang Lechner and Christoph Dellago, J. Chem. Phys. 129, 114707 (2008) and send me a short email about your project when using this code. NOTES ON THE INSTALLATION: Generate the executable with make This will create a executable "main" in the base directory. There are 4 examples inclued that show the basic use of the package. When executing ./main 1 the parameter file "parameter.1.txt" in the input directory will be used. This demonstrates an example where a configuration is read and analysed. The configuration that is read is "configuration.dat". For further information have a look at the comments in the parameter file. ./main 2 ./main 3 ./main 4 demonstrates how to create a prefect FCC,BCC or HCP crystal, respectively. For further information see the comments in the respective parameterfiles. The output is written to a file called "results.1.dat" in the output directory (given that ./main 1 is executed). Each line consists of 9 columns: the index of the particles, the 3 coordinates x,y,z, then the averaged order parameters aq4 and aq6, the bond order parameters q4 and q6 followed by the number of neighbors. In short: i x y z aq4 aq6 q4 q6 N_b The code in its current form assumes periodic boundary conditions. If you have problems with open boundaries please do not hesitate to conntact me.
srmnitc/StructureAnalysis
Use averaged Bond Order parameters to analyse the structure of particle systems
C++