diff --git a/Jmol-14.0.13-full.tar.gz b/Jmol-14.0.13-full.tar.gz deleted file mode 100644 index 8709092..0000000 --- a/Jmol-14.0.13-full.tar.gz +++ /dev/null @@ -1,3 +0,0 @@ -version https://git-lfs.github.com/spec/v1 -oid sha256:4a71aee9708e76b521561db63728dbfcbac92534231666992f11b0c1b5a5cebf -size 124304216 diff --git a/Jmol-14.0.17_2014.06.10-binary.tar.gz b/Jmol-14.0.17_2014.06.10-binary.tar.gz new file mode 100644 index 0000000..f5be30d --- /dev/null +++ b/Jmol-14.0.17_2014.06.10-binary.tar.gz @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:d6db27c1b2d1063acd51f3762dcd19358ad63fbf1829f5654360ec57978785bc +size 55906205 diff --git a/jmol.changes b/jmol.changes index ded69a1..70ff602 100644 --- a/jmol.changes +++ b/jmol.changes @@ -1,3 +1,140 @@ +------------------------------------------------------------------- +Wed Jun 11 14:21:37 UTC 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 +* 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 22:22:31 UTC 2014 - jengelh@inai.de diff --git a/jmol.spec b/jmol.spec index 5c54958..f49c6ab 100644 --- a/jmol.spec +++ b/jmol.spec @@ -17,14 +17,14 @@ Name: jmol -Version: 14.0.13 +Version: 14.0.17 Release: 0 Summary: 3D Viewer for chemical structures License: LGPL-2.1 Group: Productivity/Scientific/Chemistry Url: http://jmol.sf.net/ -Source: http://downloads.sf.net/jmol/Jmol-%version-full.tar.gz +Source: http://downloads.sf.net/jmol/Jmol-%{version}_2014.06.10-binary.tar.gz Source2: Jmol_icon13.png #Source2-Orig: http://wiki.jmol.org/index.php/File:Jmol_icon13.png Patch1: datadir.diff @@ -39,7 +39,7 @@ Jmol is a Java-based viewer for chemical structures in 3D with features for chemicals, crystals, materials and biomolecules. %prep -%setup -q +%setup -qn %name-%{version}_2014.06.10 %patch -P 1 -p1 cp %{S:2} .