biochem_fan biochem-fan

Tested Environment

Ubuntu 20.04 LTS
CUDA 11.6
GCC 9.4.0
Mono 6.12.0

Be careful with your driver and runtime version! For example, when I tried to run a binary compiled with CUDA 9.2 on a machine with CUDA runtime 9.0, it said 'DeviceCount = 0'.

Warning: this is my personal messy ad-hoc note. Not intended for production installation. Instruction by @kalinialab is probably better.

My environment

Cent OS 7.0
CUDA 11.2
Without root accoumt

Directories

RELION interoperabiity with Warp and M

This document examines how to use RELION 4.0 (beta2 as of writing) with Warp 1.09 and M 1.09 for single particle analysis.

Special thanks to Alister Burt, Pranav Shah and Dimitry Tegunov for discussion on this Twitter thread.

Download the movies

We use the RELION tutorial dataset (beta-galactosidase collected on JEOL CRYO ARM 200, a subset of EMPIAR-10204).

	# atom2svg.py by @biochem_fan
	# VERSION: 210224
	# License: GPLv2 or later (ask me if this is inconvenient for you)
	#
	# LIMITATIONS:
	# - This supports only a single chain. If you have more chains, shift residue IDs and merge chains.
	#
	# TODO:
	# - Residue numbers (how to pack??)
	#

	/* BoxNet2D runner
	* Based on Warp 1.0.7 by Dimitry Tegunov https://github.com/cramerlab/warp/
	* Command line interface and Linux port by @biochem_fan
	* Licensed under GPLv3
	*/

	using System;
	using System.IO;
	using System.Linq; // for toList()
	using System.Diagnostics; // for Stopwatch

	# Group particles by time by @biochem_fan
	# GPLv3; contact me if you want other license

	import sys
	import numpy as np
	from collections import OrderedDict

	def load_star(filename):
	from collections import OrderedDict
	# This is not a very serious parser; should be token-based.

	# A simple project to show including /opt/homebrew/include
	# in the GCC search path breaks OpenMP because GCC picks up
	# libomp headers for LLVM.
	# https://github.com/3dem/relion/issues/913#issuecomment-1263499265

	# On Mac OS X:
	# CC=gcc-12 cmake ..; make; ./omp_test # hangs
	# CC=gcc-12 cmake .. -DAVOID_JPEG=ON; make; ./omp_test # OK
	# gcc-12 -o omp_test ../main.c -fopenmp; ./omp_test # OK

	# This has been merged into the official dxtbx depository.
	# Please get the latest version from https://github.com/dials/dxtbx/blob/main/src/dxtbx/format/FormatHDF5SaclaMPCCD.py.

	# This dxtbx class has been renamed to FormatTIFFMultipage.py and the latest version is now hosted in
	# https://github.com/GKLabIPR/MicroED/blob/main/scripts/FormatTIFFMultipage.py.

	# This has been merged to the dxtbx (with many updates).
	# See https://github.com/cctbx/dxtbx/blob/main/src/dxtbx/format/FormatROD.py.