Interactive data analysis

Detector image processing

  • im2dat - Convert an image to a SAS data
  • imop - Operations on detector images and masks
  • imsim - Simulates realistic 2D scattering images

Primary data processing

  • almerge - Finds the best overlap betweem SAS data sets and merges them together.
  • ambimeter - Ambiguity assessment of small-angle scattering curves from monodisperse systems.
  • autorg - Estimation of radius of gyration from SAS data by Guinier approximation.
  • databsmw - Molecular weight from experimental data on absolute scale.
  • databsolute - Transform experimental data to absolute scale.
  • dataver - Average two or more experimental data files.
  • datclass - Classification of experimental data into geometric shape classes.
  • datcmp - Classification of experimental data into geometric shape classes.
  • datcombine - Combine experimental data files from multiple sources.
  • datcrop - Crop a data file to a specific angular range.
  • datgnom - Calculate the p(r) from experimental data files.
  • datmerge - Scale, shift and merge multiple experimental data files
  • datop - Linear operations on experimental data files.
  • datporod - Determine the molecular weight from Porod Volume.
  • datregrid - Modification of the angular vector.
  • datrg - Calculation of radius of gyration from SAS data by Guinier approximation.
  • gnom - Calculate the p(r) from on or more experimental data files.
  • im2dat - Convert an image to a SAS data
  • shanum - Quantitative assessment of the useful angular data range

Ab initio modelling

  • ambimeter - Ambiguity assessment of small-angle scattering curves from monodisperse systems.
  • bodies - Fit geometric shapes to SAS data; predict SAS data of geometric shapes
  • damaver - Superposition and averageraing of dummy atom models
  • dammif - Rapid ab-initio bead modelling
  • dammin - Ab-initio bead modelling
  • dammix - Ab-initio bead modelling of intermediate states
  • gasbor - Ab-initio dummy residue modelling
  • monsa - Ab-initio bead modelling of multiple phases.

Rigid body modelling

  • bunch - Rigid body modelling of multidomain proteins.
  • coral - Rigid body modelling of multidomain proteins.
  • flexbin - Quaternary structure modeling of a dimeric complex.
  • globsymm - Modelling of oligomeric structures.
  • pre_bunch - Rigid body modelling of multidomain proteins.
  • sasref - Modelling of multisubunit complexes.
  • sasrefcvmx - Modelling of multisubunit complexes.

Hybrid modelling

  • em2dam - Converts EM-maps to dummy atom models.
  • nmator - Flexible refinement in torsion-angle space.
  • nmamapper - Calculate normal modes of biological macromolecules.
  • sreflex - Flexible refinement in cartesian space.

Mixtures and polydispersity

  • dammix - Ab-initio bead modelling of intermediate states
  • efamix - Evolving Factor Analysis of mixtures.
  • eom - Ensemble Optimization Method for flexible systems.
  • mixtures - Analysis of polydisperse systems.
  • oligomer - Determine volume fractions of a multi-component mixture.

Model evaluation

  • crysol - Calculates X-ray scattering patterns from atomic structures
  • cryson - Calculates neutron scattering patterns from atomic structures.
  • em2dam - Converts EM-maps to dummy atom models.
  • ffmaker - Assembles form-factor files for eom and oligomer.
  • sasres - Resolution assessment of models obtained from experimental data.

Model manipulation

  • cifop - Moves, shifts, rotates and aligns atomic and dummy atom models.
  • cifsup - Superposition of atomic and dummy atom models.
  • elllip - Arranges quasi-atomistic models of liposomes with elliptical shapes.
  • glycosylation - Adds glycan groups to protein structures.
  • parcoor - Partitions a high-resolution structural model into pseudo-domains.
  • pdb2seq - Convert atomic models to residue sequence

Applications from previous releases that were replaced

  • alpraxin - Align principal inertia vectors with coordinate axes.
  • bilmix - Restores the size polydispersity and electron density profiles of lipid bilayers.
  • crysol3 - Calculates scattering patterns from atomic structures, evaluates fit to experimental data
  • dam2is - Calculates X-ray scattering patterns from dummy atom models
  • damclust - Superposition and averageraing of clusters of dummy atom models
  • damesv - Ellipsoidal search volume generation for MONSA.
  • datadjust - Scale and shift experimental data to a template.
  • datshanum - Primary data analysis.
  • lipmix - Restores structural parameters of lipid mixtures.
  • mixture - Polydisperse systems of geometric shapes.
  • saspy - PyMOL plugin to run ATSAS tools from within PyMOL
  • supalm - Superposition of dummy atom models and atomic coordinates.
  • supcomb - Superposition of dummy atom models and atomic coordinates.
  • suppdb - Superposition of matched atomic coordinates.