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DSR plugin for ShelXle

This plugin is a graphical interface for DSR.
The GUI part and the interaction with DSR was developed by Daniel Kratzert, while the 3D OpenGL part was developed by Christian Hübschle.
DSR is a refinement tool with a database of molecular fragments and corresponding restraints.
Place these fragments in a molecular structure to model disorder or just quickly rename groups of atoms.

Please cite DSR as:
D. Kratzert, I. Krossing, J. Appl. Cryst. 2018, 51, 928-934.
doi:10.1107/S1600576718004508

If you have additional fragments for the DSR database or a bug to report, please send them to daniel.kratzert@ac.uni-freiburg.de
Please find the most recent version of DSR at
https://www.xs3.uni-freiburg.de/research/dsr

All DSR related software is developed at GitHub:
https://github.com/dkratzert/DSR

Please refer to the manual if you have any questions.2currentFragmentChanged(DSRMol)1isDSRUpToDate(QNetworkReply*)http://www.xs3-data.uni-freiburg.de/data/version.txtThe PART of a fragment controls the binding of atoms. For example two fragments in PART 1 and PART 2 do not bind each other but to PART 0. Negative PARTs only bind themselves.Toggle replacement of target atoms and all atoms of PART 0 in 1.3A distance around the fitted fragment atoms.The occupancy of the fragment The Free Variable for the fragment. Free Variable and Occupation will be combined occording to the SHELXL syntax. For example, 21.0 means second free variable with occupation of 1.Invert the fragment coordinates during fit.Write restraints to external file.Calculate DFIX/DANG/FLAT restraints according to fragment geometry. Database restraints will be ignored.Keep the fragment as rigid (AFIX 9) group. Apply no restraints.Enables residues. Usually, you can leave the default. It will always take the next free residue number.Run DSR to fit the fragment into the structure.Export the current fragment to a .res file.Edit the current fragment or create a new one.Opens the .res file state before the last DSR fragment fit.Please start residue class with a letter. Please select 3 target atoms/q-peaks! Please select 3 fragment atoms! Please select only a single carbon atom! No last .res file found to load.Entry\|@\|\w+-\w+-\w+:\w+:\w+\|@\|[^@]+@\|Successfully restored last file version.You are probably using an older version of DSR. Please use version 1.7.7 or above.You should give this fragment a name.No fragment chosen. Doing nothing! Please select three atoms of the fragment! Please select one carbonatom as target in your structure! Symmetrie generated atoms not allowed as target!

Please update DSR.
Could not save the instruction file!Could not fit fragment. No FVAR command found. Please refine at least one cycle.Warning! Something went wrong with your .res file. You are currently working on the .ins file. Please restore the .res file before you continue. Please select at least three atoms or Q-peaks as target in your structure!

You should probably update DSR!

This is revision: %1
The latest version is: %2

New versions can be downloaded here:
https://www.xs3.uni-freiburg.de/research/dsr

Please contact the author Daniel Kratzert dkratzert@gmx.de if you find any bugs.
Thank you!Something went wrong with DSR. please tell Daniel Kratzert (dkratzert@gmx.de) about this problem.Detected an old version of DSR.Please get the most recent version from https://www.xs3.uni-freiburg.de/research/dsr * Please pick a fragment first.* Then select at least three atoms from the main structure and the fragment respectively. (STRG+click)* Do not forget to apply a part number and free variable in case of disorder.* The fragment will be placed after FVAR in the SHELX file.Unable to find DSR executable. Is DSR_DIR environment variable set correctly?Please find the most recent version of DSR at https://www.xs3.uni-freiburg.de/research/dsrQPushButton {font-weight: bold; color: #209920}QPushButton {font-weight: bold; color: rgb(8, 82, 182)}QPushButton {border-style: outset; border-width: 0px;} DSR User Manual A residue number will be chosen automatically.2currentRowChanged(QModelIndex,QModelIndex)Unable to find DSR fragment database.About DSR Plugin1activateFitButton(void)2fragmentSelected(void)1resetSelection()2fragmentSelected()1fitDSR()2clicked(bool)1hide()1fitDSRExtern(bool)1DFIX(bool)1invertFrag(bool)1rigid_group(bool)1replaceOrNot(bool)1searchFragment(QString)2textChanged(QString)1setFvarOcc(void)2valueChanged(QString)1setResiClass(QString)1combineOptionstext()2toggled(bool)1setPART(int)2valueChanged(int)1setExportDirDialog(void)1setFragName(QModelIndex)2clicked(QModelIndex)1combineOptionstext(void)2optionTextChanged(void)1runEditWindow()1open_last_fileversion()1exportFrag(QString)2exportDirChanged(QString)1display_fragment(DSRMol)1updateGL()2selectionChanged()1updateTarget()1update()2stateChanged(int)1makeInfo()2sourceStringChanged()1setInfo(QString)2updateInfo(QString)2finished(QNetworkReply*)1invertFvar()1splitDecide(void)1splitSelectedAtoms(void)DSRGuiUser-Agent1deleteLater()2readyRead()^FVAR.*FVAR 1 #DFIXPART %1 %2 %3DirectoryExport Fragment to ...1listDSRdbFragments(QString)2updated(QString) >>***cf6cf3cf9SPLITPUT REPLACE RESI WITH ON REM DSR ^rem\s{1,6}DSR\s{1,6}.*win;PATH:.exe.bat/OCC FVAR num -> times usedFVAR %1 -> %2 %1unixdsrguishelXleLastFragmentlastbenzene%1/%2saves/SAVEHISTDSR_DIRdsr/Applications/DSRDSRDIRUnable to start DSR. -splt -r -ah Unable to run DSR.;; | | Fragment Nametagdsr_user_db *user* -e = -g -n -re -t -r -t -re -target .resins -shx -uUpdate running...Update nowNone -lcDSR version:Duplicate database entryDSR GUI/dsr.bat/dsrUse a ResidueFit Fragment!Split AtomsExport FragmentEdit FragmentRestore last .resExternal RestraintsInvert CoordinatesCalculate DFIXRigid Group (no restraints)Replace TargetSplit TargetSearch:PARTFree VariableOccupancyResidue Classshow fitted target overlaylabels on target overlayCourierSans-SerifLoading fragment list...10 Found DSR version %1. -x *Mce 6BJ^v'+\D9S]); S% %%%%%%%   3lMy=U_y>lxNcn~3D%"*-dy/9#Ga 9$Kfx$ J1v0_Jl K;XJ(7O2 o"2$I$Scr |(AQY^h)!= A6/g}1'*8Sas%DH "S DZrF r }                                     [#OdR5w64!22232252555755 5 6 5 46 2 6 6 6 4 6 4 4 3 33,,*4...666---,.../.2232656555/545226256%262277// / 0 0 0 0 0 0!1!1!1!1!1!1!2!3"*"."-"6"."5#7#5#,6$9$6$8$8$6%6%6%*&6&E5'6'2'8(2(%5(6)8)8)8)8)*6*8*7*7**56 5~K1*VB c[D;G[F  (            ! 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