DebiChem Project
Summary
Crystallography
DebiChem - krystallografi

Denne metapakke vil installere pakker for krystallografi, som kan være nyttige for kemikere.

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

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DebiChem Crystallography packages

Official Debian packages with high relevance

Drawxtl
Fremviser til krystalstrukturer
Versions of package drawxtl
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sid5.5-3amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
squeeze5.4+dfsg-5amd64,armel,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,sparc
bullseye5.5-3amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
buster5.5-3amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
stretch5.5-3amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
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

DRAWxtl læser en grundlæggende beskrivelse af krystalstrukturen, der inkluderer parametre for enhedscelle, rumgruppe, atomiske koordinater, termiske parametre eller et Fourier-kort, og udlæser et geometrisk objekt som indeholder polyedre, planer, enlige par af kegler, kugler eller ellipsoider, bindinger, iso-overflade for Fourier-konturer og grænserne for enhedscellen.

Der produceres fire former for grafik:

  • et OpenGL-vindue til øjeblikkelig fremvisning
  • scenesproget »Persistence of Vision Ray Tracer« (POV-RAY) til tegninger i publikationskvalitet
  • sproget »Virtual Reality Modeling Language« (VRML) til udbredelse via internettet
  • en PostScript-udskrift af OpenGL-vinduet til de som ønsker en udskrift i høj kvalitet, men som ikke har POV-RAY installeret.

De filformater som DRAWxtl kan læse inkluderer CIF, FDAT, FullProf (pcr), GSAS, SCHAKAL, SHELX, DISCUS og WIEN2k.

Screenshots of package drawxtl
Gamgi
General Atomistic Modelling Graphic Interface (GAMGI)
Versions of package gamgi
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bullseye0.17.3-2amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
squeeze0.14.8-1amd64,armel,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,sparc
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) tilbyder en grafisk grænseflade til at bygge, se og analysere atomare strukturer. Programmet har som målgruppe det videnskabelige samfund og tilbyder en grafisk brugerflade til at studere atomare strukturer og forberede billeder til præsentationer og for undervisning i stofs atomare struktur.

The package is enhanced by the following packages: gamgi-data gamgi-doc
Registry entries: SciCrunch  OMICtools 
Screenshots of package gamgi
Gcrystal
letvægts visualisering af krystalstrukturer
Versions of package gcrystal
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bullseye0.14.17-2amd64,arm64,armel,armhf,i386,mips64el,mipsel,ppc64el,s390x
buster0.14.17-1.1amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
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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GNOME Crystal er en let modelvisualisering af krystalstrukturer. Programmet er baseret på GNOME Chemistry Utils og bør vise modeller for alle slags mikroskopiske krystalstrukturer, der bruger OpenGL.

Screenshots of package gcrystal
Python-fabio
I/O library for images produced by 2D X-ray detector - Python2
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stretch0.4.0+dfsg-2amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
wheezy0.0.8-1amd64,armel,armhf,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,s390x,sparc
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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
Grafisk brugergrænseflade for SHELXL
Versions of package shelxle
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wheezy1.0.564-1amd64,armel,armhf,i386,ia64,kfreebsd-amd64,kfreebsd-i386,mips,mipsel,powerpc,s390,s390x,sparc
buster1.0.952-1amd64,arm64,i386,mips,mips64el,mipsel,ppc64el,s390x
stretch1.0.816-1amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
jessie1.0.677-1amd64,armel,armhf,i386
sid1.0.1008-1amd64,arm64,i386,mips64el,mipsel,ppc64el,s390x
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ShelXle kombinerer et redigeringsprogram med syntaksfremhævelse for SHELXL- associerede .ins- (input) og .res-filer (output) med en interaktiv grafisk skærm for visualisering af tredimensionelle strukturer inklusive elektrontætheds- (Fo) og forskeltæthedskort (Fo-Fc).

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)
Screenshots of package shelxle
Xcrysden
Visualiseringsprogram for krystallinske strukturer og molekylstruktur
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stretch1.5.60-1amd64,arm64,armel,armhf,i386,mips,mips64el,mipsel,ppc64el,s390x
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XCrySDen er et krystallinsk og molekylært strukturvisualiseringsprogram, som forsøger at vise isooverflader og konturer, som kan overlejres på krystallinske strukturer og interaktivt roteres og manipuleres. Det kan køre på de fleste UNIX-platforme, uden nogen specielle udstyrskrav.

XCrySDen giver mulighed for realtids optagelse af visningen. Flere filmkodere er understøttet, specielt Animated-GIF convert (imagemagick), gifsicle eller whirlgif er nødvendige. For AVI/MPEG er mencoder eller ppmtompeg (netpbm) krævet. For vinduesdump skal enten imagemagick eller swd (x11-apps) være til stede.

Screenshots of package xcrysden
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