DebiChem Project
Summary
Crystallography
DebiChem crystallography

This metapackage will install packages for crystallography which might be useful for chemists.

Description

For a better overview of the project's availability as a Debian package, each head row has a color code according to this scheme:

If you discover a project which looks like a good candidate for DebiChem to you, or if you have prepared an unofficial Debian package, please do not hesitate to send a description of that project to the DebiChem mailing list

Links to other tasks

DebiChem Crystallography packages

Official Debian packages with high relevance

Drawxtl
크리스탈 구조 뷰어
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bullseye5.5-3amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
buster5.5-3amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
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jessie5.5-3amd64,armel,armhf,i386
wheezy5.5-3amd64,armel,armhf,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,s390x,sparc
Debtags of package drawxtl:
interfacex11
roleprogram
uitoolkitglut
x11application
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License: DFSG free
Svn

DRAWxtl은 단위 셀 파라미터, 공간 그룹, 원자 좌표, 온도 매개 변수 또는 푸리 에 맵을 포함하는 크리스탈 구조의 기본적인 설명을 읽고, 다면체, 평면, 고립 전자쌍 콘, 구 또는 타원체, 결합, iso-surface 푸리에 윤곽, 및 단위 셀 경계를 포함하는 기하학적 객체를 출력합니다.

네개의 그래픽 형식을 만듭니다:

  • 바로 볼 수 있는 OpenGL 윈도우
  • 출판물 품질의 그림을 위한 비전 레이 추적기의 지속성 (Persistence of Vision Ray Tracer/POV-RAY) 장면 언어
  • 인터넷을 통해 제공되는 가상 현실 모델링 언어 (Virtual Reality Modeling Language/VRML)
  • 고품질 출력을 원하지만 POV-RAY는 설치되지 않은 사람들을 위한 OpenGL 윈도우의 포스트스크립트 랜더링.

파일 형식 DRAWxtl은 CIF, FDAT, FullProf (pcr), GSAS, SCHAKAL, SHELX, DISCUS, WIEN2k들을 읽을 수 있습니다.

Screenshots of package drawxtl
Gamgi
General Atomistic Modelling Graphic Interface (GAMGI)
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wheezy0.15.8-1amd64,armel,armhf,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,s390x,sparc
jessie0.17.1-1amd64,armel,armhf,i386
stretch0.17.1-1amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
buster0.17.3-2amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
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roleprogram
uitoolkitgtk
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General Atomistic Modelling Graphic Interface (GAMGI)는 원자 구조를 빌드하 고, 보고, 분석하기 위한 그래픽 인터페이스를 제공합니다. 이 프로그램은 과학 커뮤니티를 목적으로 하며, 원자 구조를 연구하고 프리젠테이션을 위해 이미지를 준비하고 물질의 원자 구조를 가르치는 그래픽 인터페이스를 제공합니다.

The package is enhanced by the following packages: gamgi-data gamgi-doc
Registry entries: SciCrunch  OMICtools 
Screenshots of package gamgi
Gcrystal
경량의 결정 구조 시각화
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bullseye0.14.17-2amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
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stretch0.14.15-1+deb9u1amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
wheezy0.12.12-1amd64,armel,armhf,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,s390x,sparc
jessie0.14.9-1amd64,armel,armhf,i386
squeeze0.12.4-1amd64,armel,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,sparc
sid0.14.17-2amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
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fieldchemistry
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x11application
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GNOME Crystal은 결정 구조에 대한 경량 모델 시각화입니다. 이 프로그램은 그놈 화학 유틸에 기반하며 OpenGL을 사용하여 모든 종류의 결정 미세 구조 모델을 표 시해야 합니다.

Screenshots of package gcrystal
Python-fabio
I/O library for images produced by 2D X-ray detector - Python2
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FabIO is an I/O library for images produced by 2D X-ray detectors and written in Python. FabIO support images detectors from a dozen of companies (including Mar, Dectris, ADSC, Hamamatsu, Oxford, ...), for a total of 20 different file formats (like CBF, EDF, TIFF, ...) and offers an unified interface to their headers (as a Python dictionary) and datasets (as a numpy ndarray of integers or floats)

This is the Python 2 version of the package.

Shelxle
graphical user interface for SHELXL
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jessie1.0.677-1amd64,armel,armhf,i386
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ShelXle combines an editor with syntax highlighting for the SHELXL-associated .ins (input) and .res (output) files with an interactive graphical display for visualization of a three-dimensional structure including the electron density (Fo) and difference density (Fo-Fc) maps.

https://dx.doi.org/10.1107/S0021889811043202

Please cite: Christian B. Hübschle, George M. Sheldrick and Birger Dittrich: ShelXle: a Qt graphical user interface for SHELXL. (eprint) J. Appl. Cryst. 44(6):1281-1284 (2011)
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Xcrysden
Crystalline and Molecular Structure Visualizer
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XCrySDen is a crystalline and molecular structure visualisation program, which aims at display of isosurfaces and contours, which can be superimposed on crystalline structures and interactively rotated and manipulated. It can run on most UNIX platforms, without any special hardware requirements.

XCrySDen allows for real-time capture of display. Several movie encoders are supported, in particular for Animated-GIF convert (imagemagick), gifsicle, or whirlgif are necessary. For AVI/MPEG mencoder or ppmtompeg (netpbm) is required. For window dumps either imagemagick or xwd (x11-apps) needs to be present.

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