Hi all, I am a crystallographer currently employing computational methods as well as experimental crystallography. I am trying to generate symmetry mates in python (working with pandas dataframes), in order to analyze inter-sub-unit interactions. To do so I am trying to use the info in "REMARK 290 CRYSTALLOGRAPHIC SYMMETRY" and manually (using numpy) perform a matrix multiplication with the relevant translation (xyz*rotation + translation). For some reason this doesn't work consistently and I feel I need to use the info in CRYST1 to obtain the unit cell and multiplication matrix. Here I ran into trouble with extracting the correct symmetry operations based on each space group. I found spglib but it doesn't quite solve the problem. I also tried opening PyMol through the command and generating symmetry mates this way. It worked on a few files but failed quite quickly (segmentation fault) and was also very slow. Can anyone suggest a useful solution, preferably clear to use and/or well documented? Or even have a python script/code they can share for this?
Best regards, Orly -- Orly Avraham, Ph.D. Postdoctoral fellow The lab of Prof. Oded Livnah and the lab of Prof. Ora Schueler-Furman The Hebrew University of Jerusalem Israel ######################################################################## To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=CCP4BB&A=1
