jmol-14.0.17
OBS-URL: https://build.opensuse.org/package/show/science/jmol?expand=0&rev=2
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version https://git-lfs.github.com/spec/v1
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oid sha256:4a71aee9708e76b521561db63728dbfcbac92534231666992f11b0c1b5a5cebf
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size 124304216
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Jmol-14.0.17_2014.06.10-binary.tar.gz
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Jmol-14.0.17_2014.06.10-binary.tar.gz
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version https://git-lfs.github.com/spec/v1
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oid sha256:d6db27c1b2d1063acd51f3762dcd19358ad63fbf1829f5654360ec57978785bc
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size 55906205
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jmol.changes
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jmol.changes
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-------------------------------------------------------------------
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Wed Jun 11 14:21:37 UTC 2014 - jengelh@inai.de
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- Update to new upstream release 14.0.17
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* New feature functions:
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* "like" operator, strings only
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* (actually 13.1 but undocumented) animation frame [ 51 50 49 48 47 46 45 (etc) 27 1 2 3 4 5 6 7 (etc)....]
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* (application only) -a --autoAnimationDelay
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* {atomset}.modulation(type, t)
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* {xxx}.distance.all({yyy}) returns float[][] of values
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* {xxx}.getProperty("yyy")
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* added simpler associative array notation: [key:value,...]
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* altloc set for msCIF _atom_site_subsystem_code
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* anim frame [a,b,c,d] works with negative numbers to indicate ranges:
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* array.join()
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* array.keys.all
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* array.pop(), array.push()
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* associative array alternative ".." syntax
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* associative array standard "dot" notation
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* asynchronous resumable processes
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* atomSet1.distance.max(atomSet2, TRUE)
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* atomSet1.distance.max(point, TRUE)
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* atomSet1.distance.min(atomSet2, TRUE)
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* atomSet1.distance.min(point, TRUE)
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* Bilbao Crystallographic Server file reader
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* BilbaoReader NONORM option -- reads displacements as actual values, not normalized
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* binary associative arrays
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* byteArray type
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* calculate hbonds structure
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* calculate structure dssr
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* caption "xxxxx" x.x -- number of seconds to run
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* catchable THROW
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* color(color1, color2, n, asHSL)
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* compare {model1} {model2} SMILES
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* construction/manipulation/saving of ZIP files
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* delete $SAVED savedName
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* dipole ID m1 ALL {...}
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* DSSR output reading
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* escape pressed cancels pending measurement
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* expanded unit cell ijk notation
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* filter "ATOM" opposite of filter "HETATM"
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* filter "MODCELL=x"
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* Gaussian fchk file reader
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* getProperty variableInfo <expression>
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* getProperty("JSON", ....)
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* getProperty(x, SQL_query)
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* JANA2006 reader adds M40 molecular group support
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* JavaScript: JSmol api Jmol.evaluateVar(applet, expression)
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* JSmol Info.z, Info.zIndexBase
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* JSmol: allow for a user callback for customization of menu
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* JSpecView and Jmol read ACD/Labs assigned spectra block JDX files.
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* JSpecView getSolutionColor fill/all/none/false
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* JSpecView PEAK command -- adds PEAK GC/MS "#1"
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* JSpecView readers for ACD/Labs annotated MS, IR, Raman, and UV/VIS
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* LIKE operator extended to atom expressions
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* load ":inchikey:xxxxx"
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* load "cell=parent" or "cell=standard"
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* load "filename" packed x.x
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* load ... filter "symop=..."
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* load =1msy/dssr
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* load ASYNC ....
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* load files "xxx" + "yyy"
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* load ORIENTATION or load DATA "...orientation..." ...
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* load xxxx filter "CELL=va,vb,vc;oa,ob,oc"
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* mCIF (magnetic CIF) file reader
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* menu item color--atoms--by scheme--vectors
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* modulation 0.2 // sets t-value
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* modulation adjustable by q and t, up to d=3
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* modulation scale x.x
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* Mol3D reader
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* moveTo AXIS [a,b,c,x,y,z]
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* MSCIF reader now allowing up to d=10; was d=6
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* pickedList -- ordered array of recently picked atoms
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* pt1.mul3(pt2)
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* replace()
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* replace(x, y, TRUE)
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* reset PRINT
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* restore UNITCELL
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* RESUME with arguments is synonymous with RESTORE
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* rich SQL logic in GETPROPERTY, getProperty(), and within(dssr,"xxxx.yyy..."):
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* save CONTEXT contextName
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* script ASYNC ....
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* select leadAtom(s)
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* select ON ; select OFF
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* select ON/OFF atom-set
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* select within(dssr,"subset")
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* select x = [array or array variable]
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* select xyz > 1.0
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* set backboneSteps TRUE
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* set bondingVersion
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* set cartoonRibose
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* set echo depth x.x for standard echos
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* set showUnitCellDetails TRUE (default)
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* set showUnitCellInfo TRUE (default)
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* set starWidth
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* set vectorsCentered
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* show CHEMICAL STDINCHI
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* show CHEMICAL STDINCHIKEY
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* show SAVED
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* show symop @1 @2 "fmatrix"
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* show symop n "fmatrix"
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* show(xxx) function
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* THROW command
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* Tinker file reader (and FoldingXYZ reader upgrade)
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* unit cell display includes k (mCIF) and q (CIF, Jana2006) vectors
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* unitcell "abc_offset"
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* unitcell "type"
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* unitcell [ {origin} {a} {b} {c} ]
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* unitcell {555 575 0}
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* unitcell {atomset}
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* unitcell BOUNDBOX
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* unitcell OFFSET and RANGE
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* unitcell RESET (or RESTORE)
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* V3000 reading of DATA SGROUP records:
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* WRITE "filename" AS type
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* write VAR x "filename"
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* x = {*}.find("chemical",type)
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* x = {*}.find("SMILES", "H")
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* x = compare({atomset1}, {atomset2}, "MAP")
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* x = compare({atomset1}, {atomset2}, "MAP", "all")
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* x = compare({atomset1}, {atomset2}, "MAP", "allH")
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* x = compare({atomset1}, {atomset2}, "MAP", "best")
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* x = compare({atomset1}, {atomset2}, "MAP", "bestH")
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* x = compare({atomset1}, {atomset2}, "MAP", "H")
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* x = format("array", data)
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* x = format("base64", data)
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* x = format("byteArray", data)
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* x = format("JSON", data)
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* x = load("myfile",true)
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* x = smilesString.find("chemical",type)
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* x = write("PNGJ")
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* x.pop("key") for an associative array
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* x.push(key,value) for associative array
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* x.bondingRadius added as more appropriate alias for x.ionic
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* x.covalentRadius added as more appropriate alias for x.covalent
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* var x,y,z;
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-------------------------------------------------------------------
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Mon Apr 28 22:22:31 UTC 2014 - jengelh@inai.de
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@ -17,14 +17,14 @@
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Name: jmol
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Version: 14.0.13
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Version: 14.0.17
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Release: 0
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Summary: 3D Viewer for chemical structures
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License: LGPL-2.1
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Group: Productivity/Scientific/Chemistry
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Url: http://jmol.sf.net/
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Source: http://downloads.sf.net/jmol/Jmol-%version-full.tar.gz
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Source: http://downloads.sf.net/jmol/Jmol-%{version}_2014.06.10-binary.tar.gz
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Source2: Jmol_icon13.png
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#Source2-Orig: http://wiki.jmol.org/index.php/File:Jmol_icon13.png
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Patch1: datadir.diff
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@ -39,7 +39,7 @@ Jmol is a Java-based viewer for chemical structures in 3D with
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features for chemicals, crystals, materials and biomolecules.
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%prep
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%setup -q
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%setup -qn %name-%{version}_2014.06.10
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%patch -P 1 -p1
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cp %{S:2} .
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