Package Release Info

jmol-14.27.2-bp150.2.4

Update Info: Base Release
Available in Package Hub : 15

platforms

AArch64
ppc64le
s390x
x86-64

subpackages

jmol

Change Logs

* Fri Jan 19 2018 jengelh@inai.de
- Drop bundled jsmol and jspecview from package.
* Mon Dec 25 2017 jengelh@inai.de
- Update to new upstream release 14.27.2
  * new feature: frame MO - goes to first frame with a molecular orbital
  * new feature: functions write("zip") and write("jmol")
- Remove fsf-address.patch
* Sat Jul 16 2016 thod_@gmx.de
- update to version 14.6.1
  some bug fixes
* Sat May 28 2016 thod_@gmx.de
- Add manual
- Split desktop file
- update to version 14.6.0
  selected new feature:
  * CONNECT {pair1} {pair2} ATROPISOMER
  * C13 NMR prediction from http://www.nmrdb.org/service/jsmol13c?smiles=CCCC
  * Jmol SMILES bond atropisomerism ^nm- and ^^nm-
  * SMILES/nonaromatic same as SMILES/noaromatic
  * adds SHOW SMILES/bio  and {*}.find("SMILES/bio") options:
  * print {*}.find("SMILES/hydrogen/") adds hydrogen atoms
  * Jmol now implements a way of indicating atropisomer chirality.
  * full implementation of OpenSMILES and OpenSMARTS in Jmol
  * Polyhedra command allows for min and max radius
  * draw POINTGROUP SPACEGROUP
  * draw SPACEGROUP
  * print pointgroup("spacegroup", @1)
  * show spacegroup/xxxxx
  * show symop 3 @3 "atom"
  * show/draw symop @1 @2
  * show/draw symop @1 @2 n
  * symop() options
  * symop(3,@3,"atom")
  * getProperty("shapeInfo.echo")
  * preliminary MMTF reader
  * set window width height
  * set window "xxx.png"
  * setting DSSR on the fly
  * show chemical xxx  where xxx is a file type
  and many bug fixes
* Sun Mar 13 2016 jengelh@inai.de
- Update to new upstream release 14.5.0
  * bug fix: restoring bonds to a model having fewer bonds than the
  model for which they were saved throws an exception
  * bug fix for "WRITE xxx.ZIP" command crashing Jmol
* Fri Mar 27 2015 jengelh@inai.de
- Update to new upstream release 14.3.13
  * No overview was provided
* Mon Feb 02 2015 jengelh@inai.de
- Update to new upstream release 14.3.12
  * No overview was provided
* Thu Jul 17 2014 jengelh@inai.de
- update to version 14.2.2
  * New features:
  * readers with unit cells may load as trajectories
  * protein sidechain minimization
  * Bug fixes:
  * CASTEP reader broken for multiple cells and geometry optimization
  * set pdbAddHydrogens fails for structures with ANISOU records
  * select x < 0.3 reports error when checking, though it does run
  when executed
  * SMILES for model with nonbonded atoms fails
  * WebPanel error trapping problem; too long file name for tar file
* Wed Jun 11 2014 jengelh@inai.de
- Update to new upstream release 14.0.17
  * New feature functions:
  * "like" operator, strings only
  * (actually 13.1 but undocumented) animation frame [ 51 50 49 48 47 46 45 (etc) 27 1 2 3 4 5 6 7 (etc)....]
  * (application only) -a --autoAnimationDelay
  * {atomset}.modulation(type, t)
  * {xxx}.distance.all({yyy})  returns float[][] of values
  * {xxx}.getProperty("yyy")
  * added simpler associative array notation: [key:value,...]
  * altloc set for msCIF _atom_site_subsystem_code
  * anim frame [a,b,c,d] works with negative numbers to indicate ranges:
  * array.join()
  * array.keys.all
  * array.pop(), array.push()
  * associative array alternative ".." syntax
  * associative array standard "dot" notation
  * asynchronous resumable processes
  * atomSet1.distance.max(atomSet2, TRUE)
  * atomSet1.distance.max(point, TRUE)
  * atomSet1.distance.min(atomSet2, TRUE)
  * atomSet1.distance.min(point, TRUE)
  * Bilbao Crystallographic Server file reader
  * BilbaoReader NONORM option -- reads displacements as actual values, not normalized
  * binary associative arrays
  * byteArray type
  * calculate hbonds structure
  * calculate structure dssr
  * caption "xxxxx" x.x  -- number of seconds to run
  * catchable THROW
  * color(color1, color2, n, asHSL)
  * compare {model1} {model2} SMILES
  * construction/manipulation/saving of ZIP files
  * delete $SAVED savedName
  * dipole ID m1 ALL {...}
  * DSSR output reading
  * escape pressed cancels pending measurement
  * expanded unit cell ijk notation
  * filter "ATOM" opposite of filter "HETATM"
  * filter "MODCELL=x"
  * Gaussian fchk file reader
  * getProperty variableInfo  <expression>
  * getProperty("JSON", ....)
  * getProperty(x, SQL_query)
  * JANA2006 reader adds M40 molecular group support
  * JavaScript: JSmol api Jmol.evaluateVar(applet, expression)
  * JSmol Info.z, Info.zIndexBase
  * JSmol: allow for a user callback for customization of menu
  * JSpecView and Jmol read ACD/Labs assigned spectra block JDX files.
  * JSpecView getSolutionColor fill/all/none/false
  * JSpecView PEAK command -- adds PEAK GC/MS "#1"
  * JSpecView readers for ACD/Labs annotated MS, IR, Raman, and UV/VIS
  * LIKE operator extended to atom expressions
  * load ":inchikey:xxxxx"
  * load "cell=parent" or "cell=standard"
  * load "filename" packed x.x
  * load ... filter "symop=..."
  * load =1msy/dssr
  * load ASYNC ....
  * load files "xxx" + "yyy"
  * load ORIENTATION or load DATA "...orientation..." ...
  * load xxxx filter "CELL=va,vb,vc;oa,ob,oc"
  * mCIF (magnetic CIF) file reader
  * menu item color--atoms--by scheme--vectors
  * modulation 0.2  // sets t-value
  * modulation adjustable by q and t, up to d=3
  * modulation scale x.x
  * Mol3D reader
  * moveTo AXIS [a,b,c,x,y,z]
  * MSCIF reader now allowing up to d=10; was d=6
  * pickedList -- ordered array of recently picked atoms
  * pt1.mul3(pt2)
  * replace()
  * replace(x, y, TRUE)
  * reset PRINT
  * restore UNITCELL
  * RESUME with arguments is synonymous with RESTORE
  * rich SQL logic in GETPROPERTY, getProperty(), and within(dssr,"xxxx.yyy..."):
  * save CONTEXT contextName
  * script ASYNC ....
  * select leadAtom(s)
  * select ON ; select OFF
  * select ON/OFF atom-set
  * select within(dssr,"subset")
  * select x = [array or array variable]
  * select xyz > 1.0
  * set backboneSteps TRUE
  * set bondingVersion
  * set cartoonRibose
  * set echo depth x.x for standard echos
  * set showUnitCellDetails TRUE (default)
  * set showUnitCellInfo TRUE (default)
  * set starWidth
  * set vectorsCentered
  * show CHEMICAL STDINCHI
  * show CHEMICAL STDINCHIKEY
  * show SAVED
  * show symop @1 @2 "fmatrix"
  * show symop n "fmatrix"
  * show(xxx) function
  * THROW command
  * Tinker file reader (and FoldingXYZ reader upgrade)
  * unit cell display includes k (mCIF) and q (CIF, Jana2006) vectors
  * unitcell "abc_offset"
  * unitcell "type"
  * unitcell [ {origin} {a} {b} {c} ]
  * unitcell {555 575 0}
  * unitcell {atomset}
  * unitcell BOUNDBOX
  * unitcell OFFSET and RANGE
  * unitcell RESET (or RESTORE)
  * V3000 reading of DATA SGROUP records:
  * WRITE "filename" AS type
  * write VAR x "filename"
  * x = {*}.find("chemical",type)
  * x = {*}.find("SMILES", "H")
  * x = compare({atomset1}, {atomset2}, "MAP")
  * x = compare({atomset1}, {atomset2}, "MAP", "all")
  * x = compare({atomset1}, {atomset2}, "MAP", "allH")
  * x = compare({atomset1}, {atomset2}, "MAP", "best")
  * x = compare({atomset1}, {atomset2}, "MAP", "bestH")
  * x = compare({atomset1}, {atomset2}, "MAP", "H")
  * x = format("array", data)
  * x = format("base64", data)
  * x = format("byteArray", data)
  * x = format("JSON", data)
  * x = load("myfile",true)
  * x = smilesString.find("chemical",type)
  * x = write("PNGJ")
  * x.pop("key") for an associative array
  * x.push(key,value) for associative array
  * x.bondingRadius added as more appropriate alias for x.ionic
  * x.covalentRadius added as more appropriate alias for x.covalent
  * var x,y,z;
* Mon Apr 28 2014 jengelh@inai.de
- Initial package (version 14.0.13) for build.opensuse.org