13 Data files

VIEWMOL uses a data file named viewmolrc for getting information about atoms and available input and output filters. There may be three of these files. VIEWMOL looks at first in the current directory for this file, then in the users HOME directory for a file .viewmolrc and finally in the directory where the environment variable VIEWMOLPATH points to. In one of these three locations such a file must be found. The file should contain the following data:

Any line starting with '#' is treated as a comment.

VIEWMOL makes extensive use of X Windows resources. All standard search algorithms for the location of the resources apply (see e. g. O'Reilly books on the X Window System). VIEWMOL has English resources compiled in. Resources for other languages are provided in the directory $VIEWMOLPATH/locale and might be installed as described in the installation section of this manual (p. [*]).

The following resources are used to specify the defaults. They can be overwritten in the user's $HOME/.Xdefaults file or, in part, by the configuration options available in the program. Defaults configurable from within the program are marked with an asterisk (*).

Viewmol*geometry:                                    500x500+50+50  (*)
Viewmol.history.geometry:                            500x250+50+590 (*)
Viewmol.spectrum.geometry:                           500x250+50+590 (*)
Viewmol.MODiagram.geometry:                          250x500+565+50 (*)
Viewmol.Bell:                                              <no default>
Viewmol.model:                                                 wire (*)
Viewmol.drawingMode:                                        surface (*)
Viewmol.bondType:                                        conjugated (*)
Viewmol.sphereResolution:                                        20 (*)
Viewmol.lineWidth:                                                0 (*)
Viewmol.simplifyWhileRotating:                                False (*)
Viewmol.interpolation:                                       linear (*)
Viewmol.bondLength:                                           %7.4f Ang
Viewmol.bondAngle:                                            %7.2f deg
Viewmol.torsionAngle:                                         %7.2f deg
Viewmol.wavenumbers:                                             0:5000
Viewmol.isosurface:                                            0.05 (*)
Viewmol.densityResolution:                                     0.01 (*)
Viewmol.reservedColors:                                               0
Viewmol.hydrogenBondThreshold:                                  2.0 (*)
Viewmol.automaticRecalculation:                               False (*)
Viewmol.thermoUnits:                                         joules (*)
Viewmol*spectrumForm*amplitudeSlider.decimalPoints:                   2
Viewmol*spectrumForm*amplitudeSlider.minimum:                      -250
Viewmol*spectrumForm*amplitudeSlider.maximum:                       250
Viewmol*spectrumForm*scaleSlider.decimalPoints:                       2
Viewmol*spectrumForm*scaleSlider.minimum:                            50
Viewmol*spectrumForm*scaleSlider.maximum:                           150
Viewmol*thermoForm*pressureSlider.decimalPoints:                      2
Viewmol*thermoForm*pressureSlider.minimum:                            1
Viewmol*thermoForm*pressureSlider.maximum:                         1000
Viewmol*wavefunctionForm*level.decimalPoints:                         3
Viewmol*wavefunctionForm*level.minimum:                               1
Viewmol*wavefunctionForm*level.maximum:                             100
Viewmol*wavefunctionForm*grid.minimum:                                4
Viewmol*wavefunctionForm*grid.maximum:                               40
Viewmol*wavefunctionForm*grid.value:                                 20
Viewmol*MODiagramForm*resolution.minimum:                             1
Viewmol*MODiagramForm*resolution.maximum:                          1000
Viewmol*MODiagramForm*resolution.decimalPoints:                       3
Viewmol*MODiagramForm*resolution.value:                              10
Viewmol*unitcellForm*avalue.minimum:                                 10
Viewmol*unitcellForm*avalue.maximum:                                 50
Viewmol*unitcellForm*avalue.decimalPoints:                            1
Viewmol*unitcellForm*bvalue.minimum:                                 10
Viewmol*unitcellForm*bvalue.maximum:                                 50
Viewmol*unitcellForm*bvalue.decimalPoints:                            1
Viewmol*unitcellForm*cvalue.minimum:                                 10
Viewmol*unitcellForm*cvalue.maximum:                                 50
Viewmol*unitcellForm*cvalue.decimalPoints:                            1
Viewmol*unitcellForm*hvalue.minimum:                                 -5
Viewmol*unitcellForm*hvalue.maximum:                                  5
Viewmol*unitcellForm*kvalue.minimum:                                 -5
Viewmol*unitcellForm*kvalue.maximum:                                  5
Viewmol*unitcellForm*lvalue.minimum:                                 -5
Viewmol*unitcellForm*lvalue.maximum:                                  5
Viewmol*bondForm*thresholdSlider.minimum:                           100
Viewmol*bondForm*thresholdSlider.maximum:                           250
Viewmol*bondForm*thresholdSlider.decimalPoints:                       2
Viewmol*bondForm*scaleRadius.minimum:                                 1
Viewmol*bondForm*scaleRadius.maximum:                               200
Viewmol*bondForm*scaleRadius.decimalPoints:                           2
Viewmol*infoForm*text*rows:                                           6
Viewmol*infoForm*text*columns:                                       80
Viewmol.paperSize:                                               A4 (*)
Viewmol.elementSortOrder:                                     C,H,N,O,S
Viewmol.viewer*font:                                           variable
Viewmol.spectrum*font:                                         variable
Viewmol.history*font:                                          variable
Viewmol.MODiagram*font:                                        variable
Viewmol.viewer.background:                                    white (*)
Viewmol.viewer.foreground:                                   gray75 (*)
Viewmol*spectrum.spectrum.background:                         white (*)
Viewmol*spectrum.spectrum.foreground:                         black (*)
Viewmol*history.history.background:                           white (*)
Viewmol*history.history.foreground:                           blue  (*)
Viewmol*MODiagram.MODiagram.background:                       white (*)
Viewmol*MODiagram.MODiagram.foreground:                       black (*)
Viewmol*foreground:                                           black (*)

The Viewmol.Bell resource is the only resource which does not have a default. As long as this resource is not set the standard keyboard bell is rung as soon as a selection in one of the windows is made by mouse click. This resource can be set to the name (and command line parameters) of any program which shall be run instead, preferably one which produces a nicer sound effect.

The Viewmol.model resource can be set to wire, stick, ball, or cpk. The Viewmol.drawingMode resource can be set to dot, line, or surface. The Viewmol.bondType resource can be set to single, multiple, or conjugated. The Viewmol.interpolation resource can be set to none, linear, or logarithmic. The resources for specifying formats for bond lengths, bond angles, and torsion angles have to contain a valid C format string for printing a floating point number. The resource for the bond lengths recognizes Ang, pm, bohr, and au in the format string as units and converts the bond lengths accordingly. The Viewmol.reservedColors resource can be used to limited the number of colors allocated by VIEWMOL if it runs in colormap mode. VIEWMOL tries to allocate as much colors as it can. This might interfere with others program. In this case Viewmol.reservedColors can be used to tell VIEWMOL to leave the specified number of colors unallocated. The Viewmol.thermoUnits resource can be set to joules, calories, or thermochemical calories. In case of the specifications for the sliders the values given for minimum and maximum have to be multiplied by 10decimalPoints. I. e., if the number of decimals is to be changed also minimum and maximum have to be changed. Paper sizes currently recognized are A5, A4, A3, Letter, Legal, and <width> x <heigth> where <width> and <height> are in millimeters.

The Viewmol.viewer.foreground resource is used for the color of the ground if perspective drawing is enabled.

Jörg-Rüdiger Hill Fri Oct 31 14:19:21 CET 2003