Skip to content

Instantly share code, notes, and snippets.

View sizmailov's full-sized avatar

Sergei Izmailov sizmailov

View GitHub Profile
import gemmi
def show_diff(ref: gemmi.Structure, st: gemmi.Structure, check_occupancy: bool, occupancy_tolerance: float,
check_b_factor: bool, b_factor_tolerance: float, check_coordinate: bool, coordinate_tolerance: float,
ignore_model_name: bool,
ignore_chain_name: bool,
ignore_residue_id: bool,
ignore_missing_atoms: bool
,):
@sizmailov
sizmailov / pipes-2.0.py
Last active December 1, 2020 09:11
Use of experimental pyxmolpp2 pipes
from pyxmolpp2 import *
import pyxmolpp2.pipe as pp
from tqdm import tqdm
from typing import List, Union
def has_atoms(*atom_names):
def predicate(residue: Residue):
try:
for atom_name in atom_names:
@sizmailov
sizmailov / benchmark_def --benchmark_repetitions=10
Last active July 10, 2020 22:02
__hash__ check/fix benchmark
2020-07-10T23:28:00+03:00
Running ./benchmark_def
Run on (4 X 3600 MHz CPU s)
CPU Caches:
L1 Data 32 KiB (x4)
L1 Instruction 32 KiB (x4)
L2 Unified 256 KiB (x4)
L3 Unified 6144 KiB (x1)
Load Average: 0.58, 0.83, 0.95
--------------------------------------------------------------------------------
@sizmailov
sizmailov / 5-wacom-attch.rules
Created May 3, 2020 22:57
Change resolution on wacom connect
ACTION=="add", SUBSYSTEM=="usb", ENV{PRODUCT}=="56a/37a/100", RUN=="/bin/su sergei --command='/home/sergei/bin/on-wacom-add.sh'"
ACTION=="remove", SUBSYSTEM=="usb", ENV{PRODUCT}=="56a/37a/100", RUN=="/bin/su sergei --command='/home/sergei/bin/on-wacom-remove.sh'"
@sizmailov
sizmailov / CMakeLists.txt
Created January 9, 2020 15:50
CMake + GTK3
cmake_minimum_required(VERSION 3.13)
project(example-gtk3)
set(CMAKE_CXX_STANDARD 11)
find_package(PkgConfig REQUIRED)
pkg_check_modules(GTK3
REQUIRED
gtkmm-3.0>=3.22
@sizmailov
sizmailov / output
Created October 9, 2019 03:35
`py::vectorize` with void return type
0.0
6.0
9.0
@sizmailov
sizmailov / possible output
Last active October 9, 2019 04:40
Create no-copy numpy array from data member in pybind11
<Foo.data at 0x55cab343a4c0> [0, 0, 0, 0, 0, 0, 0, 0, 0, 0]
<Foo.data at 0x55cab343a4c0> [1, 0, 0, 0, 0, 0, 0, 0, 0, 0]
numpy array at 0x55cab343a4c0, readonly: False
@sizmailov
sizmailov / Base.h
Last active October 4, 2019 12:07
Module dependency in pybind11
#pragma once
struct Foo {
};