Lines Matching refs:data

148 # bug fix: isosurface does not clear data after functionXY or functionXYZ
207 # bug fix: mmCIF misreads bfactor data
407 # new feature: all.bin(f0, f1, df) -- binning of data to give an integer array of counts
429 # no display, no shapes, no labels, no echos -- just the model data. 
705 # bug fix: isosurface efvet reader not displaying data properties as colors
745 # new feature: load "@x"  -- inline load of data contained in variable x. 
864 …group]]%[sequence]:%[chain] %%%[altloc]/%[model]  #%[atomno]. For non-PDB data, same as %[atomname…
994 #   --basically anywhere you want a "trajectory" but don't want to save all that data
1097 # bug fix: data "append" does not set model the way load "append" does
1257 # code: rewritten code for Marching Cubes no longer requires 2D array of cube data
1263 # code: rewritten code for ASimpleJvxlWriter allows streaming data
1264 # code: rewritten code for Marching Cubes no longer requires 3D array of data
1272 #  -- streamlined methods for converting CUBE data to JVXL files
1500 # all pmesh command does is guarantee that if the pmesh data is standard pmesh ASCII data, 
1503 # new feature: isosurface INLINE "--pmesh data--"
1577 # bug fix: "valence" not "valency" in data property_valence
1761 # new feature: data() and DATA expanded to allow fixed-column entry 
1762 # bug fix: data property_partialcharge does not update atomic partialCharge data itself for MEP
1763 #  but instead just creates a data type "property_partialcharge"
2007 # new feature: webexport now compresses data files over 512 MB
2310 # code: modified Jmol encoded PDB data output
2314 # bug fix: state script fails to save data for atoms created using the quaternion command
2748 # bug fix: data CLEAR command nonfunctional
2753 # bug fix: data "model"...end "model" saves state without first line if first line is empty 
2754 # bug fix: "show data types" putting comma in wrong location
2757 #   allows setting isosurface Z values using a block of data (ni rows by nj columns)
2759 #   allows setting isosurface values using a block of x y z data, all points for which should be
3040 # bug fix: save/restore of atom data incorrect when user has set propertyAtomNumberField or propert…
3382 # new feature: formatted gOpenMol formatted plt volume data reader.
3420 # new feature: (isosurface) reading of XPLOR ascii electron density map data
3425 # bug fix: data ... end model instead of end "model" causes null pointer exception
3521 # print getProperty("fileContents", "data/test.zip")
3533 # print getProperty("fileContents", "data/test.zip", "BENZEN~1.ZIP")
3546 # print getProperty("fileContents", "data/test.zip", "BENZEN~1.ZIP","benzenevib.spardir/M0001/")
3563 # print getProperty("fileContents", "data/test.zip", "BENZEN~1.ZIP","benzenevib.spardir/M0001/Comma…
4790 # feature: adds isosurface capability to map MO and MEP data onto planes
4812 # bug fix for CdkAdapter not having auxiliaryInfo data
4938 #  bug fix for mo data misreading in smol files
5029 # adds capability to read data from selected fields (white-space delimited columns) in a file
5032 # propertyDataField = 2  # data are in field 2 (second from the left)
5033 # propertyAtomNumberField = 1 # data must match atomNo in field 1 and will be in 
5079 # adds  (1) isosurface functionxy "file:data.dat" ...
5083 # (1) "file:" allows reading of xy data from files for graphing f(x,y)
5085 #     should be parsed for numeric data.
5087 #     of the function with an array of f[nX][nY] data values:
5165 # fly using the data statement. 
5208 # "MOPAC-Graphical data" on the first line, character index 6.
5305 # data append ..... # same thing, but inline
5384 # data "property_myprop @x"
5563 # x = data({atomno < 10},"xyz")
5564 # x = data({atomno < 10},"mol")
5565 # x = data({atomno < 10},"pdb")
5567 # data "model @x"
5569 # write data t.xyz
5570 # write data t.mol
5571 # write data t.pdb
5629 # The string data in the file are loaded into the string.
5756 # atom-based data back to the user with whatever formatting is desired.