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Editor: damberger
Time: 2014/09/03 20:46:32 GMT+2 |
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Note: added new script GetLineWidthsFromPeakLists.lua |
changed: - - <a href="AssignmentReport.lua">AssignmentReport.lua</a> : Writes out a report of chemical shift assignments to either terminal window or to a file. Identifies unusual shifts. It is possible to filter for only missing assignments (H atoms only or also heteroatoms). This script should be run to identify problems in the assignments before using "WriteAssignments.lua":ScriptsToExportFileToProgram to write out the assignments for structure calculation or data deposition. - <a href="AssignmentReport.lua">!AssignmentReport.lua</a> : Writes out a report of chemical shift assignments to either terminal window or to a file. Identifies unusual shifts. It is possible to filter for only missing assignments (H atoms only or also heteroatoms). This script should be run to identify problems in the assignments before using "!WriteAssignments.lua":ScriptsToExportFileToProgram to write out the assignments for structure calculation or data deposition. changed: - - **NEW** <a href="CalcMassOfLabeledMolecule.lua">CalcMassOfLabeledMolecule.lua</a> : Calculates the molecular weight of a sequence in a project assuming the isotope-enrichment and percent d2o entered by the user. 2H, 13C, and 15N are available by default. Other nuclei can be accessed by commenting in an option at the top of the script. - <a href="CalcMassOfLabeledMolecule.lua">!CalcMassOfLabeledMolecule.lua</a> : Calculates the molecular weight of a sequence in a project assuming the isotope-enrichment and percent d2o entered by the user. 2H, 13C, and 15N are available by default. Other nuclei can be accessed by commenting in an option at the top of the script. changed: - - <a href="ChemShiftDeviationsFile.lua">ChemShiftDeviationsFile.lua</a> : Writes a file containing Chemical Shift Deviations from the average values stored in the repository library. See also *!ChemShiftDeviationsPlot.lua* - - - **NEW** <a href="ExportAllSpins.lua">ExportAllSpins.lua</a> : Writes a file containing an atom list in XEASY format. All spins in the selected project are included (also CA-1 etc) - - <a href="ChemShiftDeviationsFile.lua">!ChemShiftDeviationsFile.lua</a> : Writes a file containing Chemical Shift Deviations from the average values stored in the repository library. See also *!ChemShiftDeviationsPlot.lua* - <a href="ExportAllSpins.lua">ExportAllSpins.lua</a> : Writes a file containing an atom list in XEASY format. All spins in the selected project are included (also CA-1 etc) - **NEW** <a href="GetLineWidthsFromPeakLists.lua">!GetLineWidthsFromPeakLists.lua</a> : Writes out a file with one line for each peak in a peaklist reporting peaknumber and linewidth at half height along a one dimension of a 2D spectrum (see header for details) changed: - - <a href="ReportAllSpectrumParameters.lua">ReportAllSpectrumParameters.lua</a> : Reports all spectrum parameters for every spectrum in a project in a table written to the CARA Terminal window. - - - <a href="ReportSpinsWithColorNinPeakList.lua">ReportSpinsWithColorNinPeakList.lua</a> : Writes out a text file containing spins which occur more than N times in a peak with color C in peaklist P. (User enters N,C & P). - - - **NEW** <a href="ShiftDiffBetweenTwoProjects.lua">ShiftDiffBetweenTwoProjects.lua</a> : Writes out a report of the combined chemical shift differences between two projects from each residue. Optionally the alias shifts of two spectra can be used. This can be useful for chemical shift mapping. - - - <a href="SideChainDeviations.lua">SideChainDeviations.lua</a> : Writes out a report of average deviation of chemical shifts from each residue normalized to the standard deviation of the database versus residue number (H atoms only or also heteroatoms). - - - <a href="WriteShiftsInColumns.lua">WriteShiftsInColumns.lua</a> : Writes out shifts for selected atoms into columns, one line per residue. The user can edit a table at the beginning of the script to define which atoms shifts are written out. Currently: "H", "HA", "CA", "CB". This version reports an error if spins are assigned which do not occur in the ResidueType of an assigned Residue. E.g. if you assign a "CB" to a GLY, the script will stop and report an error. - - - <a href="ReportAllSpectrumParameters.lua">!ReportAllSpectrumParameters.lua</a> : Reports all spectrum parameters for every spectrum in a project in a table written to the CARA Terminal window. - <a href="ReportSpinsWithColorNinPeakList.lua">!ReportSpinsWithColorNinPeakList.lua</a> : Writes out a text file containing spins which occur more than N times in a peak with color C in peaklist P. (User enters N,C & P). - **NEW** <a href="ShiftDiffBetweenTwoProjects.lua">!ShiftDiffBetweenTwoProjects.lua</a> : Writes out a report of the combined chemical shift differences between two projects from each residue. Optionally the alias shifts of two spectra can be used. This can be useful for chemical shift mapping. - <a href="SideChainDeviations.lua">!SideChainDeviations.lua</a> : Writes out a report of average deviation of chemical shifts from each residue normalized to the standard deviation of the database versus residue number (H atoms only or also heteroatoms). - <a href="WriteShiftsInColumns.lua">!WriteShiftsInColumns.lua</a> : Writes out shifts for selected atoms into columns, one line per residue. The user can edit a table at the beginning of the script to define which atoms shifts are written out. Currently: "H", "HA", "CA", "CB". This version reports an error if spins are assigned which do not occur in the ResidueType of an assigned Residue. E.g. if you assign a "CB" to a GLY, the script will stop and report an error.
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