From: <ha...@us...> - 2011-03-16 13:37:40
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Revision: 15288 http://jmol.svn.sourceforge.net/jmol/?rev=15288&view=rev Author: hansonr Date: 2011-03-16 13:37:34 +0000 (Wed, 16 Mar 2011) Log Message: ----------- mep mapping error introduced in last version Modified Paths: -------------- trunk/Jmol/src/org/jmol/jvxl/readers/AtomPropertyMapper.java Modified: trunk/Jmol/src/org/jmol/jvxl/readers/AtomPropertyMapper.java =================================================================== --- trunk/Jmol/src/org/jmol/jvxl/readers/AtomPropertyMapper.java 2011-03-15 20:01:08 UTC (rev 15287) +++ trunk/Jmol/src/org/jmol/jvxl/readers/AtomPropertyMapper.java 2011-03-16 13:37:34 UTC (rev 15288) @@ -68,14 +68,14 @@ // 0 to 10 becomes d^-10 to d^-1, and we'll be using distance^2 } maxDistance = params.propertyDistanceMax; - if (!doSmoothProperty && maxDistance == Integer.MAX_VALUE) - maxDistance = 5.0f; // usually just local to a group if (mepType != null) { doSmoothProperty = true; if (params.mep_calcType >= 0) calcType = params.mep_calcType; m = (MepCalculationInterface) Interface.getOptionInterface("quantum." + mepType + "Calculation"); } + if (!doSmoothProperty && maxDistance == Integer.MAX_VALUE) + maxDistance = 5.0f; // usually just local to a group getAtoms(Float.NaN, false, true); setHeader("property", params.calculationType); // for plane mapping This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. |
From: <ha...@us...> - 2011-06-19 02:47:30
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Revision: 15627 http://jmol.svn.sourceforge.net/jmol/?rev=15627&view=rev Author: hansonr Date: 2011-06-19 02:47:23 +0000 (Sun, 19 Jun 2011) Log Message: ----------- atom property mapping with distance range > 5 now only allowed for MEP, where it is important to include ALL atoms. Modified Paths: -------------- trunk/Jmol/src/org/jmol/jvxl/readers/AtomPropertyMapper.java Modified: trunk/Jmol/src/org/jmol/jvxl/readers/AtomPropertyMapper.java =================================================================== --- trunk/Jmol/src/org/jmol/jvxl/readers/AtomPropertyMapper.java 2011-06-18 23:59:56 UTC (rev 15626) +++ trunk/Jmol/src/org/jmol/jvxl/readers/AtomPropertyMapper.java 2011-06-19 02:47:23 UTC (rev 15627) @@ -78,7 +78,9 @@ + mepType + "Calculation"); } if (!doSmoothProperty && maxDistance == Integer.MAX_VALUE) - maxDistance = 5.0f; // usually just local to a group + maxDistance = 5; // usually just local to a group + if (maxDistance == Integer.MAX_VALUE && calcType != params.mep_calcType) + maxDistance = 5; // max distance just for mep getAtoms(Float.NaN, false, true, params.bsSelected); if (meshDataServer != null) meshDataServer.fillMeshData(meshData, MeshData.MODE_GET_VERTICES, null); This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. |
From: <ha...@us...> - 2013-04-25 13:39:24
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Revision: 18166 http://sourceforge.net/p/jmol/code/18166 Author: hansonr Date: 2013-04-25 13:39:20 +0000 (Thu, 25 Apr 2013) Log Message: ----------- Modified Paths: -------------- trunk/Jmol/src/org/jmol/jvxl/readers/AtomPropertyMapper.java Modified: trunk/Jmol/src/org/jmol/jvxl/readers/AtomPropertyMapper.java =================================================================== --- trunk/Jmol/src/org/jmol/jvxl/readers/AtomPropertyMapper.java 2013-04-25 13:37:35 UTC (rev 18165) +++ trunk/Jmol/src/org/jmol/jvxl/readers/AtomPropertyMapper.java 2013-04-25 13:39:20 UTC (rev 18166) @@ -157,10 +157,10 @@ iAtomSurface = -1; while (iter.hasNext()) { int ia = iter.next(); - int iAtom = myIndex[ia]; - boolean isNearby = (iAtom >= firstNearbyAtom); - P3 ptA = atomXyz[iAtom]; - float p = atomProp[iAtom]; + int myAtom = myIndex[ia]; + boolean isNearby = (myAtom >= firstNearbyAtom); + P3 ptA = atomXyz[myAtom]; + float p = atomProp[myAtom]; //System.out.println(iAtom + " " + ia + ptA + " " + isNearby + " " + p); if (Float.isNaN(p)) continue; This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. |