Software Directory
Displaying 661 - 680 of 976PTCLab
PTCLab is an abbreviation of phase transformation crystallography lab. The purpose of this program is to calculate the transformation crystallography after a phase transformation and represent the results in graphical way such as in stereo graphic projection. The lattice matching near the interface, the superimposed diffraction patterns and so on can be readily simulated with present program. This program is free, opensource and runnable on multiple platform.
Application Area: Diffraction, Electron microscopy, Materials science, Modelling, Powder, Scattering, Teaching, Other, Symmetry, Phase transitions
Asset ID: 98584
Submitter: Xinfu GU
PTCLab-EBSD
Now new EBSD module for PTCLab which can simulate EBSD pattern, view EBSD data, and for variant selection analysis.
publBio
tools and a workspace to prepare the text, experimental data tables, and figures for a structural biology or crystallization communication
Maintenance Status: Active
publCIF
publCIF takes a crystallographic information file (CIF) and prepares a formatted paper (Preprint) in the style of Acta Crystallographica Sections C and E, and IUCrData.
Maintenance Status: Active
Asset ID: 157188
Bibliographic Reference: Westrip, S. P. (2010). J. Appl. Cryst. 43, 920–925 [https://doi.org/10.1107/S0021889810022120]
DOI: https://doi.org/10.1107/S0021889810022120
Submitter: Simon Westrip
PULWIN2
Analysis of powder diffraction patterns. Allows cell refinement, peak search and indexing, background estimation, peak fitting. Allows also the use of diffractograms collected with CPS 120 detectors. A calibration procedure is available to convert "channel" units into "2-theta" units.
Application Area: Powder
Asset ID: 49421
Bibliographic Reference: Brückner, S. (2000). Powder Diffraction, 15(4), 218-219.
PyCifRW
provides comprehensive support for reading, writing and validating CIF using Python
pycodcif
Python interface to COD::CIF::Parser for detecting and reporting the most common CIF syntax errors, developed by the team of Crystallography Open Database developers
Maintenance Status: Active
PyCogent
New functionality for three-dimensional structure processing and analysis has been introduced into PyCogent - a popular feature-rich framework for sequence-based bioinformatics, but one which has lacked equally powerful tools for handling stuctural/coordinate-based data
Application Area: Structure
Asset ID: 65647
Bibliographic Reference: Cieslik, M., Derewenda, Z. S. & Mura, C. (2011). J. Appl. Cryst. 44, 424-428.
DOI: https://doi.org/10.1107/S0021889811004481
Submitter: ab
pyEBSD
pyEBSD is a free and open-source software to post-process Electron Backscatter Diffraction (EBSD) data, inducing IPF mapping, image quality mapping, phase mapping etc, plotting pole figure, data segmentation, statistic analysis of the misorientation distribution etc. The software is written by python, and it supports both script and graphic user interface.
Application Area: Crystal growth, Crystal morphology, Materials science, Minerals, Phase transitions, Teaching, Visualization
Asset ID: 125633
Submitter: Xinfu Gu
pyFAI
PyFAI is an azimuthal integration library that tries to be fast (as fast as C and even more using OpenCL and GPU). It is based on histogramming of the 2theta/Q positions of each (center of) pixel weighted by the intensity of each pixel, but parallel version uses a SparseMatrix-DenseVector multiplication. Neighboring output bins get also a contribution of pixels next to the border thanks to pixel splitting. Finally pyFAI provides also tools to calibrate the experimental setup using Debye-Scherrer rings of a reference compound.
Application Area: Biology, Characterization, Chemistry, Data analysis, Diffraction, Graphics, Inorganic chemistry, Instrumentation, Materials science, Powder, Scattering, Visualization
Asset ID: 152913
Bibliographic Reference: Kieffer, J., Valls, V., Blanc, N. & Hennig, C. (2020). J. Synchrotron Rad. 27, 558-566.
DOI: https://doi.org/10.1107/S1600577520000776
Submitter: Jerome Kieffer
PyMOL
PyMOL is a user-sponsored molecular visualization system on an open-source foundation. Please support development of this open, effective, and affordable software by purchasing an incentive copy, which is pre-built and comes with maintenance and support.
PyNX
An open-source software toolbox (PyNX) is presented, with a few examples showing the fast calculation of scattering maps from strained nanostructures, including grazing-incidence conditions.
Application Area: Scattering
Asset ID: 65651
Bibliographic Reference: Favre-Nicolin, V., Coraux, J., Richard, M.-I. & Renevier, H. (2011). J. Appl. Cryst. 44, 635-640.
DOI: https://doi.org/10.1107/S0021889811009009
Submitter: ab
QL Time
Workforce Management. Plan and schedule your workforce taking into consideration country law, labour cost, tasks and employee skills. Capture attendance info from terminals or phones. Review attendance and absence. Export data to payroll systems.
QPCED2.0
QPCED2.0 has been developed for the handling of selected-area electron diffraction patterns for polycrystalline materials.
Application Area: Characterization, Diffraction, Modelling
Asset ID: 78078
Bibliographic Reference: Li, X.-Z. (2012). J. Appl. Cryst. 45, 862-868.
Quanto
Quantitative phase analysis of polycrystalline mixtures by means of the Rietveld method.
Quantum Image
Image Processing software
QUASAR
CIF syntax checking and file manipulation tool
Quasitiler
QuasiTiler draws Penrose tilings and their generalizations.
Queen of Spades
Implementation of a Molecular Replacement method which simultaneously determines the rotational and translational parameters of all copies of a search model in the crystallographic asymmetric unit of a target structure.
Application Area: Structure determination
Asset ID: 50404
Bibliographic Reference: Glykos, N. M. & Kokkinidis, M. (2000). Acta Cryst. D56, 169–174.
QUEST
Basic search engine for the CSD. It allows the user to design and specify a query which is then used to interrogate the database.