14.4 VEGA ZZ commands

These commands are for VEGA ZZ only.

ACTIVATE
Activate the main window, giving the input focus to it.

Parameters:
None

Return values:
Error code if it fails.

Example:
ACTIVATE

See also:
None

AMMPSEND   (CHAR)Commands
Send a command string to AMMP, locking the current workspace. To unlock it, use WKSUNLOCK command. Please remember that AMMP executes commands in asynchronous mode: it means that AMMPSEND doesn't wait the end of the commands execution.

Return values:
Error code if it fails.

Example:
AMMPSEND    "Monitor;"

See also:
AMMPSENDMOL, AMMPSTARTCALC, WKSUNLOCK.

AMMPSENDMOL   (MCHAR)Fix
Send the molecule in the current workspace to AMMP, setting the parameters to default and locking the current workspace. To unlock the workspace, use WKSUNLOCK command.

Return values:
Error code if it fails.

Example:
AMMPSENDMOL    None

See also:
AMMPSEND, WKSUNLOCK.

AMMPSETFF   (CHAR)ForceField
Set the AMMP force field used to save the molecule in AMMP format or to send the data to AMMP host. The corresponding .tem and .inp files must be present in the VEGA ZZ\Data directory, otherwise an error message is shown.

Return values:
Error code if it fails.

Example:
AMMPSETFF    CHARMM

See also:
AMMPSENDMOL, SAVE.

AMMPSTARTCALC
This command notifies to VEGA ZZ that a new AMMP calculation being to start. VEGA ZZ locks the workspace, disables the menus and enables the context menu to stop the calculation. Use the AMMP's CONFIRMEND command before the last calculation command, in order to enable AMMP notification when the calculation is finished. To check if the calculation is running, read ISRUNNING variable.

Parameters:
None.

Return values:
Error code if it fails.

Example:
AMMPSTARCALC
AMMSEND   "calcend; cngdel  1000   0   0.01;"

See also:
AMMPSEND.

AMMPUPDATEFREQ   (MCHAR)Type   (UINT)Frequency
Set the AMMP update frequency of output files.

Return values:
Error code if it fails.

Example:
AMMPUPDATEFREQ    MIN   10

See also:
AMMPSEND, AMMPSENDMOL.

ANGLE   (CHAR)Atom1   (CHAR)Atom2   (CHAR)Atom3   (INT)Flags
Measure the bond angle between three atoms.

Return values:
The command returns the angle value in degrees and if it fails, the error code is shown.

Example:
ANGLE    C1   C2   C3   7

See also:
DISTANCE, PLANEANG, SELECT, TORSION.

ANTIALIAS   (BOOL)Mode
Enable/disable the anti-aliased visualization.

Return values:
Error code if it fails.

Example:
ANTIALIAS    1

See also:
DEPTHCUE, SMARTMOVE, mLight, mShowSettings.

BACKCOLOR   (UINT)Color
This command changes the background color. Please remember that if no molecule are loaded, the background remains black and it changes even if one molecule is open.

Return values:
None.

Example:
BACKCOLOR    1111111

See also:

COLORRGBDLG.

BALLSTICKPROP   (UINT)ShpereRes   (UINT)SphereScale  (UINT)CylinderRes  (FLOAT)CylinderRad
Change the ball & stick visualization properties.

Return values:
Error code if it fails.

Example:
BALLSTICKPROP    16   20   10   0.10
(Default settings).

See also:
CPKPROP, STICKPROP, TRACEPROP, TUBEPROP, WIREPROP, mShowSettings.

BEGINCALC
This command notifies to VEGA ZZ that a new asynchronous calculation being to start. VEGA ZZ locks the workspace and disables the menus. To check if the calculation is running, read the ISRUNNING variable.

Parameters:
None.

Return values:
Error code if it fails.

Example:
BEGINCALC

See also:
ENDCALC.

BIODOCK   (CHAR)FileName
Use this command to start a BioDock background calculation. To check if the calculation is running, read the ISRUNNING variable.

Return values:
Error code if it fails.

Example:
BIODOCK    "C:\My Documents\MyDocking.bp"

See also:
MOPAC.

BUILD3D   (INT)Flags
Convert a 1D/2D structure to 3D. To check if the calculation is running, read the ISRUNNING variable. Remember to add the hydrogens and to fix the atom charges (BUILD3D_CHARGE flag) before the conversion, if it's required.

Return values:
Error code if it fails.

Example:
BUILD3D    63

See also:
None.

COLOR   (MCHAR)Color
Change the color of the current selection.

Return values:
Error code if it fails.

Example:
COLOR    Blue

See also:
mColorByAtom, mColorByChain, mColorByCharge, mColorByMol, mColorByRes, mColorSel.

CONCLRHIST
Clear the command history buffer of the console.

Parameters:
None.

Return values:
Error code if it fails.

Example:
CONCLRHIST

See also:
CONCLS, CONGETLINE, CONSET, CONSAVE, CONWIN, mConsole.

CONCLS
Clear the console window.

Parameters:
None.

Return values:
Error code if it fails.

Example:
CONCLS

See also:
CONCLRHIST, CONGETLINE, CONSET, CONSAVE, CONWIN, mConsole.

CONGETLINE   (INT)LineNumber
Get a text line from the console.

Return values:
Error code if it fails.

Example:
CONGETLINE  3

See also:
CONCLS, CONCLRHIST, CONCLS, CONSET, CONWIN, mConsole.

CONREC   (CHAR)FileName
Record the console output as log file. You can check the recording status by ConRecStatus variable.

Return values:
Error code if it fails.

Example:
CONREC "C:\Temp\VEGA console.log"

See also:
CONRECPAUSE, CONRECRESUME, CONRECSTOP, CONSAVE, mConsole.

CONRECPAUSE
Pause the log recording. You can check the recording status by ConRecStatus variable.

Parameters:
None.

Return values:
Error code if it fails.

Example:
CONRECPAUSE

See also:

CONREC, CONRECRESUME, CONRECSTOP, CONSAVE, mConsole.

CONRECRESUME
Resume the log recording after pause. You can check the recording status by ConRecStatus variable.

Parameters:
None.

Return values:
Error code if it fails.

Example:
CONRECRESUME

See also:

CONREC, CONRECPAUSE, CONRECSTOP, CONSAVE, mConsole.

CONRECSTOP
Stop the log recording. You can check the recording status by ConRecStatus variable.

Parameters:
None.

Return values:
Error code if it fails.

Example:
CONRECSTOP

See also:

CONREC, CONRECPAUSE, CONRECRESUME, CONSAVE, mConsole.

CONSAVE   (CHAR)FileName
Save the console output to a text file.

Return values:
Error code if it fails.

Example:
CONSAVE "C:\Temp\Output.txt"

See also:
CONCLRHIST, CONCLS, CONGETLINE, CONSET, CONWIN, mConsole.

CONSET   (UINT)BufferSize   (UINT)HistorySize
Set the console buffer size (in lines) and the command history size.

Return values:
Error code if it fails.

Example:
CONSET   1000   40

See also:
CONCLRHIST, CONCLS, CONGETLINE, CONSAVE, CONWIN, mConsole.

CONWIN   (UINT)PosX   (UINT)PosY   (UINT)SizeX   (UINT)SizeY
Change position and size of the console window, undocking it if it's required.

Return values:
Error code if it fails.

Example:
CONWIN   0   0   640   300

See also:
CONCLRHIST, CONCLS, CONGETLINE, CONSAVE, CONSET, mConsole.

COPY   (MCHAR)Format
Copy the molecule to clipboard, converting it to the specified format. To paste use the mPaste menu command. For more information, click here.

Return values:
Error code if it fails.

Example:
COPY   Bitmap

See also:
COPYTEXT, mCopy, mCopySpecial, mCut, mPaste.

COPYTEXT   (CHAR)String
Copy the specified string to clipboard.

Return values:
Error code if it fails.

Example:
COPYTEXT   "Hello World !"

See also:
COPY, mCopy, mCopySpecial, mCut, mPaste.

CPKPROP   (UINT)SphereRes    (UINT)DotSize
Change the CPK visualization properties.

Return values:
Error code if it fails.

Example:
CPKPROP   20   2

See also:
BALLSTICKPROP, STICKPROP, TRACEPROP, TUBEPROP, WIREPROP, mShowSettings.

CTORCLEAR
Clear all torsions

Parameters:
None.

Return values:
None.

Example:
CTORCLEAR

See also:
CTORFIND.

CTORFIND   (MCHAR)Mode
Find all torsions that can be used for a calculation (e.g. AMMP's conformational search, AutoDock 4 calculations, trajectory analysis, torsion adjustment).

Return values:
None.

Example:
CTORFIND   FLEX

See also:
CTORCLEAR.

CTORGET   (BOOL)Number
Get the properties of a torsion angle that can be used for a calculation (e.g. AMMP's conformational search, trajectory analysis, torsion adjustment).

Return values:
If the Number argument is valid, the atom ID defining the torsion, the base torsion value (in degree), the number of steps used in the systematic conformational search, the torsion window value (in degree) used in Boltzmann jump and in random conformational search and the activation status (0 or 1) are returned:

15 17 18 23 0.000000 6 360.000000 1

If the Number is less or equal to zero, an error message is shown. If it's greater than total number of torsions a null result is returned:

0 0 0 0 0.0 0 0.0 0

Example:
CTORGET   2

See also:
CTORCLEAR, CTORFIND.

CURSOR   (MCHAR)CursorImage
Change the mouse cursor image. You could use this command to notify a calculation.

Return values:
None.

Example:
CURSOR   busy

See also:
None

DEPTHCUE   (BOOL)Mode
Enable/disable the depth cueing.

Return values:
Error code if it fails.

Example:
DEPTHCUE    1

See also:
ANTIALIAS, SMARTMOVE, mLight, mShowSettings.

DISTANCE   (CHAR)Atom1   (CHAR)Atom2   (INT)Flags
Measure the distance between two atoms.

Return values:
The command returns the measure value and if it fails, the error code is reported.

Examples:
DISTANCE    CA:ALA:25   O:ASP:42   0
DISTANCE    10   36   4

See also:
ANGLE, PLANEANG, SELECT, TORSION.

ENDCALC

This command notifies to VEGA ZZ that the asynchronous calculation is finished. VEGA ZZ unlocks the workspace and enables the menus. To check if the calculation is stopped, read the ISRUNNING variable.

Parameters:
None.

Return values:
Error code if it fails.

Example:
ENDCALC

See also:
BEGINCALC.

GRAPHACTIVATE
Activate the current graph window, giving the input focus to it.

Parameters:
None.

Return values:
Error code if it fails.

Example:
GRAPHACTIVATE

See also:
GRAPHCLOSE, GRAPHOPEN, GRAPHWIN, mGraphEd.

GRAPHADD    (FLOAT)XValue   (FLOAT)YValue
Add a point value to the current chart.

Return values:
Error code if it fails.

Example:
GRAPHADD   1.5   0.25

See also:
GRAPHDELETE, GRAPHGET, GRAPHSET, mGraphEd.

GRAPHBEGINUPDATE
This command notifies to the current chart window that it will be massively updated. It speeds-up the next graph commands. Remember to call GraphEndUpdate at the end of the update.

Parameters:
None.

Return values:
Error code if it fails.

Example:
GRAPHBEGINUPDATE

See also:
GRAPHADD, GRAPHDELETE, GRAPHENDUPDATE, GRAPHGET, GRAPHSET, mGraphEd.

GRAPHCALC    (MCHAR)ClacType
Calculate a statistical value using the chart dataset.

Return values:
This function returns the result of the requested calculation. If no data is present in the chart, the return value is zero.

Example:
GRAPHCALC    StdDev

See also:
GRAPHDERIVATIVE, GRAPHGET, GRAPHNR, GRAPHSPECTRUM, mGraphEd.

GRAPHCLOSE
Close the Graph Editor (GraphED) window.

Parameters:
None.

Return values:
Error code if it fails.

Example:
GRAPHCLOSE

See also:
GRAPHACTIVATE, GRAPHLOAD, GRAPHNEW, GRAPHOPEN, GRAPHSAVE, GRAPHWIN, mGraphEd.

GRAPHDELETE   (UINT)PointIndex
Delete a single dataset point.

Return values:
Error code if it fails.

Example:
GRAPHDELETE    3

See also:
GRAPHADD, GRAPHGET, GRAPHSET, mGraphEd.

GRAPHDERIVATIVE
Calculate the derivative of the current plot opening a new window.

Parameters:
None.

Return values:
The function returns zero if it fails, otherwise the window  ID of the derivative plot.

Example:
GRAPHDERIVATIVE

See also:
GRAPHCALC, GRAPHGET, GRAPHNR, GRAPHSPECTRUM, mGraphEd.

GRAPHENDUPDATE
This command notifies to graph window that the update operation is finish and all changes can be shown. It must be called after the GraphBeginUpdate command.

Parameters:
None.

Return values:
Error code if it fails.

Example:
GRAPHENDUPDATE

See also:
GRAPHADD, GRAPHBEGINUPDATE, GRAPHDELETE, GRAPHGET, GRAPHSET, mGraphEd.

GRAPHEXCEL
Export the data to Microsoft Excel by DDE interface.

Parameters:
None.

Return values:
Error code if it fails.

Example:
GRAPHEXCEL

See also:
GRAPHLOAD, GRAPHNEW, GRAPHOPEN, GRAPHSAVE, GRAPHTOCLIP, mGraphEd.

GRAPHGET    (UINT)PointIndex
Get the Cartesian coordinates of a dataset point.

Return values:
This function returns the X and Y floating point values separated by a space. If PointIndex exceeds the total number of points, no values are returned.

Example:
GRAPHGET    5

See also:
GRAPHADD, GRAPHDELETE, GRAPHSET, mGraphEd.

GRAPHLABELX   (CHAR)Label
Set the label of X axis.

Return values:
Error code if it fails.

Example:
GRAPHLABELX    "Time (ps)"

See also:
GRAPHLABELY, GRAPHTITLE, GRAPHTYPE, GRAPHWIN, mGraphEd.

GRAPHLABELY   (CHAR)Label
Set the label of Y axis.

Return values:
Error code if it fails.

Example:
GRAPHLABELY    "Energy (Kcal/mol)"

See also:
GRAPHLABELX, GRAPHTITLE, GRAPHTYPE, GRAPHWIN, mGraphEd.

GRAPHLOAD    (CHAR)FileName
Load the graph data from file.

Return values:
Error code if it fails.

Example:
GRAPHLOAD    "MyGraph.csv"

See also:
GRAPHCLOSE, GRAPHEXCEL, GRAPHNEW, GRAPHOPEN, GRAPHPRINT, GRAPHSAVE, GRAPHTOCLIP, mGraphEd.

GRAPHMAXIMIZE
Maximize the graph window.

Parameters:
None.

Return values:
Error code if it fails.

Example:
GRAPHMAXIMIZE

See also:
GRAPHCLOSE, GRAPHMINIMIZE, GRAPHOPEN, GRAPHRESTORE, mGraphEd.

GRAPHMINIMIZE
Minimize the current graph window.

Parameters:
None.

Return values:
Error code if it fails.

Example:
GRAPHMINIMIZE

See also:
GRAPHCLOSE, GRAPHMAXIMIZE, GRAPHOPEN, GRAPHRESTORE, mGraphEd.

GRAPHNEW
Clear all data in the chart.

Parameters:
None.

Return values:
Error code if it fails.

Example:
GRAPHNEW

See also:
GRAPHCLOSE, GRAPHEXCEL, GRAPHLOAD, GRAPHOPEN, GRAPHPRINT, GRAPHSAVE, GRAPHTOCLIP, mGraphEd.

GRAPHNR    (UINT)Percent
Remove the noise applying a DFT (Discrete Fourier Transformation) low-pass filter. As first step it creates the frequency spectrum, it removes the high frequencies and finally it rebuilds the filtered wave using the inverse DFT

Return values:
The function returns zero if it fails, otherwise the window  ID of the noise-reduced plot.

Example:
GRAPHNR    80

See also:
GRAPHCALC, GRAPHDERIVATIVE, GRAPHGET, GRAPHSPECTRUM, mGraphEd.

GRAPHOPEN    (UINT)Flags
Open the Graph Editor (GraphED) window and it came automatically the current window.

Return values:
The ID of the window or an error code if it fails.

Example:
GRAPHOPEN    1

See also:
GRAPHACTIVATE, GRAPHCLOSE, GRAPHEXCEL, GRAPHLOAD, GRAPHNEW, GRAPHPRINT, GRAPHSAVE, GRAPHSETCUR, GRAPHTOCLIP, mGraphEd.

GRAPHPRINT    (BOOL)ShowDialog
Print the current chart.

Return values:
Error code if it fails.

Example:
GRAPHPRINT    1

See also:
GRAPHLOAD, GRAPHNEW, GRAPHSAVE, GRAPHTOCLIP, mGraphEd.

GRAPHRESTORE
Restore the size an the position of  the graph window (maximized or minimized).

Parameters:
None.

Return values:
Error code if it fails.

Example:
GRAPHRESTORE

See also:
GRAPHCLOSE, GRAPHMAXIMIZE, GRAPHMINIMIZE, GRAPHOPEN, mGraphEd.

GRAPHSAVE    (CHAR)FileName   (MCHAR)Format   (CHAR)Compression
Save graph data to file.

Return values:
Error code if it fails.

Example:
GRAPHSAVE    "C:\My Documents\Graph.csv"   CSV   NONE

See also:
GRAPHCLOSE, GRAPHEXCEL, GRAPHLOAD, GRAPHNEW, GRAPHOPEN, GRAPHPRINT, GRAPHTOCLIP, mGraphEd.

GRAPHSET    (UINT)PointIndex   (FLOAT)XValue    (FLOAT)YValue
Set/change the dataset values. To add a new point, use GRAPHADD command.

Return values:
Error code if it fails.

Example:
GRAPHSET    5   3   4.34

See also:
GRAPHADD, GRAPHDELETE, GRAPHGET, mGraphEd.

GRAPHSETCUR    (UINT)WindowID 
Set/change the current Graph Editor window. When you use this functions, all graph commands are sent to the Graph Editor window with the specified window ID. To obtain the ID of the current window, use the GRAPHID variable.

Return values:
Error code if the ID is wrong or if no graph windows are opened.

Example:
GRAPHSETCUR    1

See also:
GRAPHOPEN, mGraphEd.

GRAPHSPECTRUM
Calculate the spectrum frequency using the Discrete Fourier Transformation (DFT). The results are shown in a new bar graph. For more information, see the Graph Editor section.

Parameters:
None.

Return values:
The function returns zero if it fails, otherwise the window  ID of the derivative plot.

Example:
GRAPHDSPECTRUM

See also:
GRAPHCALC, GRAPHDERIVATIVE, GRAPHGET, GRAPHNR, mGraphEd.

GRAPHTITLE   (CHAR)Title
Change the chart title.

Return values:
Error code if it fails.

Example:
GRAPHTITLE    "This is my chart"

See also:
GRAPHLABELX, GRAPHLABELY, GRAPHTYPE, GRAPHWIN, mGraphEd.

GRAPHTOCLIP
Copy the current graph to clipboard in Enhanced Meta File (EMF) format.

Parameters:
None.

Return values:
Error code if it fails.

Example:
GRAPHTOCLIP

See also:
GRAPHCLOSE, GRAPHEXCEL, GRAPHLOAD, GRAPHNEW, GRAPHOPEN, GRAPHPRINT, GRAPHSAVE, mGraphEd.

GRAPHTYPE   (UINT)ChartType
Change the type of the current chart.

Return values:
Error code if it fails.

Example:
GRAPHTYPE   2

See also:

GRAPHLABELX, GRAPHLABELY, GRAPHTITLE, GRAPHWIN, mGraphEd.

GRAPHWIN   (UINT)PosX   (UINT)PosY   (UINT)SizeX   (UINT)SizeY
Change position and size of the current Graph Editor (GraphED) window.

Return values:
Error code if it fails.

Example:
GRAPHWIN   50 50 300 300

See also:
GRAPHACTIVATE, GRAPHCALC, GRAPHLABELX, GRAPHLABELY, GRAPHTITLE, GRAPHTYPE, mGraphEd.

LIGHT   (BOOL)Enable
Enable/disable the lighting.

Return values:
Error code if it fails.

Example:
LIGHT    0
(disables the lighting).

See also:
LIGHTAMB, LIGHTCUR, mLight.

LIGHTAMB   (BOOL)Enable
Enable/disable the ambient light.

Return values:
Error code if it fails.

Example:
LIGHTAMB    0
(Disable the ambient light).

See also:
LIGHT, LIGHTAMBCOLOR, mLight.

LIGHTAMBCOLOR   (UINT)Color
Change the ambient light color.

Return values:
Error code if it fails.

Example:
LIGHTAMBCOLOR    16777215
(sets the ambient light color to white).

See also:
LIGHT, LIGHTAMB, mLight.

LIGHTCUR   (UINT)LightSource
Set the current light source. After the call of this command, all light functions are referenced to the new light source.

Return values:
Error code if it fails.

Example:
LIGHTCUR    2
(sets the current light source to the number two).

See also:
LIGHT, LIGHTCURDIFCOL, LIGHTCUREN, mLight.

LIGHTCURDIFCOL   (UINT)Color
Change the diffuse light color of the current light source.

Return values:
Error code if it fails.

Example:
LIGHTCURDIFCOL    8355711
(sets the diffuse light color to gray).

See also:
LIGHT, LIGHTCUR, LIGHTCUREN, LIGHTCURSPECCOL, mLight.

LIGHTCUREN   (BOOL)Enable
Enable/disable the current light source.

Return values:
Error code if it fails.

Example:
LIGHTCUREN    1
(enables the current light source).

See also:
LIGHT, LIGHTCUR, mLight.

LIGHTCURPOS   (float)PosX   (float)PosY   (float)PosZ
Set the position of the current light source.

Return values:
Error code if it fails.

Example:
LIGHTCURPOS    1   1   1
(sets the position of the current light to top-right-back position).

See also:
LIGHT, LIGHTCUR, mLight.

LIGHTCURSPECCOL   (UINT)Color
Change the specular light color of the current light source.

Return values:
Error code if it fails.

Example:
LIGHTCURSPECCOL    16777215
(sets the specular light color to white).

See also:
LIGHT, LIGHTCUR, LIGHTCURDIFCOL, LIGHTCUREN, mLight.

LOGOPOS   (UINT)Position
Enable/disable the VEGA ZZ logo visualization and set its position. The logo is shown only if a molecule is present in the workspace.

Return values:
Error code if it fails.

Example:
LOGOPOS    9
(bottom right position)

See also:
LOGOSCALE.

LOGOSCALE   (FLOAT)ScaleFactor
Set the scale factor of the VEGA ZZ logo.

Return values:
Error code if it fails.

Example:
LOGOSCALE    0.5 (default value)

See also:
LOGOPOS.

MAINWIN   (UINT)PosX   (UINT)PosY   (UINT)SizeX   (UINT)SizeY
Change position and size of the main window.

Return values:
Error code if it fails.

Example:
MAINWIN   0 0 800 600

See also:
wMaximize, wMinimize, wRestore.

MATSHINY   (UINT)Shininess
Change the material shininess.

Return values:
Error code if it fails.

Example:
MATSHINY   15
(sets the material shininess to 15%)

See also:
MATSPECULAR, MATVECTSPEC.

MATSPECULAR   (UINT)Specularity
Change the material shininess.

Return values:
Error code if it fails.

Example:
MATSPECULAR   80
(sets the material specularity to 80%)

See also:
MATSHINY, MATVECTSPEC.

MATVECTSPEC   (BOOL)Enable
Enable/disable the vector specularity

Return values:
Error code if it fails.

Example:
MATVECTSPEC   1
(enables the vector specularity)

See also:
MATSHINY, MATSPECULAR.

MENUENABLE   (MCHAR)Status
Enable/disable the main menu.

Return values:
Error code if it fails.

Example:
MENUENABLE   All
(enables all menu items)

See also:
None.

MONITORPOWER   (BOOL)Status
Change the monitor power status (CRT).

Return values:
Error code if it fails.

Example:
MONITORPOWER   0
(switches off the monitor)

See also:
SHUTDOWN.

MOPAC   (CHAR)FileName   (CHAR)Keywords
Use this command to start a Mopac background calculation. To check if the calculation is running, read the ISRUNNING variable.

Return values:
Error code if it fails.

Example:
MOPAC "C:\Molecules\a3" "AM1 CHARGE=0 PRECISE"

See also:
mCalcMoPac.

MOVIEADD
Add a new video frame to the movie opened by MOVIECREATE command.

Parameters:
None.

Return values:
0 if it fails, 1 if no error occurs.

Example:
MOVIEADD

See also:
MOVIECLOSE, MOVICREATE.

MOVIECLOSE
Close the movie file previously created by MOVIECREATE command. Remember that the movie stream is automatically closed when VEGA ZZ exits or when you save a trajectory file in video format.

Parameters:
None.

Return values:
0 if it fails, 1 if no error occurs.

Example:
MOVIECLOSE

See also:
MOVIEADD, MOVICREATE.

MOVIECREATE   (CHAR)FileName
This command creates a new movie file. The file extension allows to select the video format that can be: AVI file (.avi), MPEG1 stream (.mpeg or .mpg), MPEG2-VOB (.vob). Calling this command, video encoding window is shown as when you save the MD trajectories in video format.

Return values:
0 if it fails, 1 if no error occurs.

Example:
MOVIECREATE "C:\MyMovie.avi"

See also:
MOVIEADD, MOVIECLOSE.

OPENDATADIR
Explore the data directory.

Parameters:
None.

Return values:
None.

Example:
OPENDATADIR

See also:
None

PLANEANG   (CHAR)Atom1   (CHAR)Atom2   (CHAR)Atom3   (CHAR)Atom4   (CHAR)Atom5   (CHAR)Atom6   (INT)Flags
Measure the angle between two planes defined by two triplets of atoms.

Return values:
The command returns the measure value and if it fails, the error code is reported.

Example:
PLANEANG    C1   C3   C5   C29   C31   C33

See also:
ANGLE, DISTANCE, SELECT, TORSION.

PLUGINABOUT   (CHAR)PluginName
Show the about information of the specified plug-in.

Return values:
Error code if it fails.

Example:
PLUGINABOUT    PowerNet

See also:
PLUGINCONFIG, PLUGINCALL, PLUGINGET, PLUGINHELP.

PLUGINCALL  (CHAR)PluginName    (UINT)FunctionNumber
Call a plug-in user function by function number.

Return values:
Error code if it fails.

Example:
PLUGINCALL    PowerNet   1

See also:
PLUGINABOUT, PLUGINCONFIG, PLUGINGET, PLUGINHELP.

PLUGINCONFIG   (CHAR)PluginName
This command opens the plug-in configuration dialog.

Return values:
Error code if it fails.

Example:
PLUGINCONFIG    PowerNet

See also:
PLUGINABOUT, PLUGINCALL, PLUGINGET, PLUGINHELP.

PLUGINGET   (CHAR)Variable
As the standard GET command, it returns the value of a specific internal variable, but without using the inter-process communication system (e.g. clipboard). It's strongly recommended to use in the plug-in code. For more information see the GET command.

Return values:
The value of the specified variable.

Example:
PLUGINGET   CURLANG

See also:
GET.

PLUGINHELP   (CHAR)PluginName
Show the plug-in help.

Return values:
Error code if it fails.

Example:
PLUGINHELP    PowerNet

See also:
PLUGINABOUT, PLUGINCALL, PLUGINCONFIG, PLUGINGET.

REFRESH
Force the main window refresh.

Parameters:
None.

Return values:
Error code if it fails.

Example:
RERESH

See also:
None.

RESETVIEW
Reset the current view, resetting rotations, translations and scale factor. It have the same function of mResetView, but it is not affected by the main menu status (enabled or disabled) and works always.

Parameters:
None.

Return values:
Error code if it fails.

Example:
RESETVIEW

See also:
mResetView.

ROTATE   (FLOAT)X    (FLOAT)Y   (FLOAT)Z
Rotate the active object around X, Y and Z axis.

Return values:
Error code if it fails.

Example:
ROTATE   90   45.5   0

See also:
ROTATEVIEW, TRANSLATE, ZOOM.

ROTATEVIEW   (FLOAT)X    (FLOAT)Y   (FLOAT)Z
Rotate the point of view around X, Y and Z axis.

Return values:
Error code if it fails.

Example:
ROTATEVIEW   0   90   0

See also:
ROTATE, TRANSLATE, ZOOM.

SAVEIMG   (CHAR)FileName
Save the current view as bitmap or vector file.

Return values:
Error code if it fails.

Example:
SAVEIMG   "C:\SnapShot.gif"

See also:
SAVE.

SAVEIMG2D   (CHAR)FileName   (UINT)Width   (UINT)Height
Save the current molecule as 2D sketch.

Return values:
Error code if it fails.

Example:
SAVEIMG2D   "C:\MySketch.png"

See also:
SAVE, SAVEIMG.

SELECT   (CHAR)Selection
With this command it's possible to show/hide (see UNSELECT command) the atoms.

Return values:
Error code if it fails.

Examples:

SELECT    H*	Select all hydrogens
SELECT    C*:ALA	Select all carbons of all alanines
SELECT    CA:*:*:B	Select all alpha carbon of the chain B
SELECT    *:VAL:?	Select all valines in the first 9 residues
SELECT    10	Select the atom number 10

See also:
SELPROX, SELRANGE, UNSELECT, UNSELPROX, UNSELRANGE, mSelectAll, mSelectCustom, mSelectNone, mSelectInvert, mSelectBackbone, mSelectNoHyd, mSelectNoWater.

SELPROX   (MCHAR)Mode   (CHAR)Selection   (UFLOAT)Radius
Show (to hide use UNSELPROX) atoms or residues included in a sphere around specified atom selection.

Return values:
Error code if it fails.

Examples:

See also:
SELECT, SELRANGE, UNSELECT, UNSELPROX, UNSELRANGE, mSelectAll, mSelectCustom, mSelectNone, mSelectInvert, mSelectBackbone, mSelectNoHyd, mSelectNoWater.

SELRANGE   (MCHAR)Mode   (UINT)Start   (UINT)End
Show atom or residue ranges specifying the starting and the ending atom/residue number (to hide use UNSELRANGE).

Return values:
Error code if it fails.

Examples:

SELRANGE    ATOM   45   101	Show atoms from 45 to 101
SELRANGE    RESIDUE   70   75	Show residues from 70 to 75

See also:
SELECT, SELPROX, UNSELECT, UNSELPROX, UNSELRANGE, mSelectAll, mSelectCustom, mSelectNone, mSelectInvert, mSelectBackbone, mSelectNoHyd, mSelectNoWater.

SELSMARTS   (CHAR)SmartsString

Show atoms according to the SMARTS string (to hide use UNSELSMARTS). When you use this command, you must pay attention, because SMARTS language assumes that the bond order is correctly assigned to the molecule. If this condition is not satisfied, you may obtain wrong selections.

Return values:
Error code if it fails.

Examples:

SELSMARTS    C=O

Show the carbonylic groups

See also:
SELECT, SELPROX, SELRANGE, UNSELECT, UNSELPROX, UNSELRANGE, UNSELSMARTS, mSelectAll, mSelectCustom, mSelectNone, mSelectInvert, mSelectBackbone, mSelectNoHyd, mSelectNoWater.

SETLASTFILENAME   (MCHAR)FileName
Set the pre-defined name used to open a file.

Return values:
Error code if it fails.

Example:

SetLastFileName   "My file"

See also:
None

SHUTDOWN
Shutdown (power off) the system, showing a count down window to abort the operation.

Parameters:
None.

Return values:
Error code if it fails.

Example:
SHUTDOWN

See also:
MONITORPOWER.

SMARTMOVE   (BOOL)Mode
Enable/disable the SmartMove rendering mode (see View settings).

Return values:
Error code if it fails.

Example:
SMARTMOVE   0

See also:
ANTIALIAS, DEPTHCUE, SMARTMOVEATM, mLight, mShowSettings.

SMARTMOVEATM   (UINT)Atoms
Change the atom threshold to auto enable the SmartMove (see View settings).

Return values:
Error code if it fails.

Example:
SMARTMOVEATM   700

See also:
ANTIALIAS, DEPTHCUE, SMARTMOVE, mLight, mShowSettings.

SOUNDEFFECTS   (BOOL)Enable
Enable/disable the sound effects for event notifications.

Return values:
The previous status of the sound effects status: 1 (true) enabled or 0 (false) disabled.

Examples:
SOUNDEFFECTS   1

See also:
None.

SRFALPHA   (BOOL)Enable
Enable/disable the alpha blending (transparency) of the current surface.

Return values:
Error code if it fails.

Examples:
SRFALPHA   1
(Enable the alpha blending).

See also:
SRFALPHAVAL, SRFCOLOR, SRFCOLORBY, SRFCUR, SRFDOTSIZE, mSurface.

SRFALPHAVAL   (UINT)AlphaValue
Set the alpha blending value (transparency level) to the current surface. The alpha blending must be enabled to see the effect of this command (SRFALPHA command).

Return values:
Error code if it fails.

Examples:
SRFALPHAVAL   128

See also:
SRFALPHA, SRFCOLOR, SRFCOLORBY, SRFCUR, SRFDOTSIZE, mSurface.

SRFCOLOR   (UINT)Color
Change the color of the current surface using the RGB format.

Return values:
Error code if it fails.

Examples:
SRFCOLOR   255
(Color the surface in red).

SRFCOLOR   65535
(Color the surface in yellow)

See also:
SRFCOLORBY, SRFCOLORGRAD, SRFCUR, mSurface.

SRFCOLORBY   (MCHAR)Method
This command changes the color of the current  surface by a specific method.

Return values:
Error code if it fails.

Example:
SRFCOLORBY   RESIDUE
(Color the surface by residue).

See also:
SRFCOLOR, SRFCUR, SRFCOLORGRAD, mSurface.

SRFCOLORGRAD  (UINT)Colors
Color the current surface using a gradient of colors. The color assignment is based on the surface property calculated for each dot (e.g. MEP, MLP, ILM, PSA). To define a new gradient of colors, see SRFGRAD.

Return values:
Error code if it fails.

Example:
SRFCOLORGRAD   4
(Color the surface using a gradient defined by four colors).

See also:
SRFCOLOR, SRFCOLORBY, SRFCUR, SRFGRAD, mSurface.

SRFDOTSIZE  (UINT)DotSize
Change the dot size of the current surface. The effect of this command is available only with dotted surfaces.

Return values:
Error code if it fails.

Example:
SRFCOLORGRAD   5
(Change the dot size to 5 and, more in detail, switch the visualization from dots  to small spheres).

See also:
SRFALPHA, SRFALPHAVAL, SRFCOLOR, SRFCOLORBY, SRFCUR, mSurface.

SRFGRAD  (UINT)Color1   (UINT)Color2   (UINT)Color3   (UINT)Color4   (UINT)Color5   (UINT)Color6
Color the current surface using a gradient of colors. The color assignment is based on the surface property calculated for each dot (e.g. MEP, MLP, ILM, PSA).

Return values:
Error code if it fails.

Example:
SRFGRAD   65535   255   0   0   0   0
(It defines a two color gradient from yellow to red).

See also:
SRFCOLORGRAD, SRFCUR, SRFGRADAUTORNG, SRFGRADRANGE, mSurface.

SRFGRADAUTORNG  (BOOL)Enable
Enable/disable the automatic property range detection used by SRFGARD command. When this function is enabled, VEGA ZZ searches the maximum and the minimum value of the property calculated for each surface dot, in order to use all gradient colors. If you want to use a standardized gradient, you must disable this function and define the property range values by SRFGRADRANGE command.

Return values:
Error code if it fails.

Example:
SRFGRADAUTORNG   0
(It disables the automatic range detection).

See also:
SRFCOLORGRAD, SRFCUR, SRFGRAD, SRFGRADRANGE, mSurface.

SRFGRADRANGE  (FLOAT)MinVal   (FLOAT)MaxVal
This command defines the range of the property values that will be used to color the current surface by gradient (see SRFGARD command). It doesn't have effects if the automatic range detection is enabled (see SRFGRADAUTORNG command to disable it). This function is useful to obtain surface maps colored with standardized color gradients.

Return values:
Error code if it fails.

Example:
SRFGRADRANGE   -0.5   0.5
(Set the property range from -0.5 to +0.5).

See also:
SRFCOLORGRAD, SRFCUR, SRFGRAD, SRFGRADAUTORNG, mSurface.

SRFVISIBLE   (BOOL)Enable
Show/hide the current surface.

Return values:
Error code if it fails.

Example:
SRFVISIBLE   0
(Disable the surface making it invisible).

See also:
SRFCUR, mSurface.

STICKPROP   (UINT)Resolution   (FLOAT)CylinderRad
Change the stick visualization properties.

Return values:
Error code if it fails.

Example:
STICKPROP    12   0.20
(Default settings).

See also:
BALLSTICKPROP, CPKPROP, TRACEPROP, TUBEPROP, WIREPROP, mShowSettings.

TORSION   (CHAR)Atom1   (CHAR)Atom2   (CHAR)Atom3   (CHAR)Atom4   (INT)Flags
Measure the torsion angle defined by four atoms.

Return values:
The command returns the torsion value in degrees and if it fails, the error code is reported.

Example:
TORSION    1   2   3   4
(Measure the torsion defined by first, second, third and forth atoms).

See also:
ANGLE, DISTANCE, SELECT, PLANEANG.

TRACEPROP   (UINT)CylinderRes    (FLOAT)CylinderRad
Change the trace visualization properties.

Return values:
Error code if it fails.

Example:
TRACEPROP   10   0.4
(Set the trace visualization properties to default).

See also:
BALLSTICKPROP, CPKPROP, STICKPROP, TUBEPROP, WIREPROP, mShowSettings.

TRANSLATE   (FLOAT)X    (FLOAT)Y   (FLOAT)Z
Translate the active object along X, Y and Z axis.

Return values:
Error code if it fails.

Example:
TRANSLATE   90   45.5   0

See also:
ROTATE, ROTATEVIEW, ZOOM.

TRJANIMPLAY
Start the trajectory animation playback.

Parameters:
None.

Return values:
Error code if it fails.

Example:
TRJANIMPLAY

See also:
OPEN, TRJANIMSET, TRJANIMSPEED, TRJANIMSTOP, TRJOPEN, TRJSEL, TRJSELFIRST, TRJSELLAST, mOpen, mAnalysis.

TRJANIMSET   (UINT)Start    (UINT)End   (BOOL)Loop
Set the trajectory animation range.

Return values:
Error code if it fails.

Example:
TRJANIMSET   12   40   1

See also:
OPEN, TRJANIMPLAY, TRJANIMSPEED, TRJANIMSTOP, TRJOPEN, TRJSEL, TRJSELFIRST, TRJSELLAST, mOpen, mAnalysis.

TRJANIMSPEED   (UINT)Speed    (UINT)Skip
Set the trajectory animation speed and the number of frames to skip for each animation step.

Return values:
Error code if it fails.

Example:
TRJANIMSPEED   200   0

See also:
OPEN, TRJANIMPLAY, TRJANIMSET, TRJANIMSTOP, TRJOPEN, TRJSEL, TRJSELFIRST, TRJSELLAST, mOpen, mAnalysis.

TRJANIMSTOP
Stop the animation playback.

Parameters:
None.

Return values:
Error code if it fails.

Example:
TRJANIMSTOP

See also:
OPEN, TRJANIMPLAY, TRJANIMSET, TRJANIMSPEED, TRJOPEN, TRJSEL, TRJSELFIRST, TRJSELLAST, mOpen, mAnalysis.

TRJGRAPHENE
Show the energy data in the Graph Editor, if the energy values match the trajectory file.

Parameters:
None.

Return values:
Error code if it fails.

Example:
TRJGRAPHENE

See also:
OPEN, GRAPHCLOSE, TRJOPEN, mOpen, mAnalysis.

TUBEPROP   (UINT)SplineRes   (UINT)CylinderRes    (FLOAT)CylinderRad   (BOOL)BiquadInter
Change the trace visualization properties.

Return values:
Error code if it fails.

Example:
TUBEPROP   5   10   0.4   0
(Set the tube visualization properties to default).

See also:
BALLSTICKPROP, CPKPROP, STICKPROP, TRACEPROP, WIREPROP, mShowSettings.

TURBO   (BOOL)Enable
Enable/disable the turbo mode. This function increases the computational speed when you need to process a large number of molecules (e.g. databases and trajectories). The refresh of OpenGL window is synchronized to the monitor vertical scan (usually 60 Hz for LCD monitors) and, for this reason, the processing speed is limited to that frequency. The turbo mode disables the OpenGL update of the main window and in this way the computational thread doesn't need to wait the window refresh.

Return values:
None.

Example:
TURBO   1
 

See also:

TURBOEX.

TURBOEX   (CHAR)Message
Enable the turbo mode (see TURBO), changing the default message. Use TURBO 0 to revert to the normal mode.

Return values:
None.

Example:
TURBOEX   "Hello World !"
 

See also:

TURBO.

UNDOENABLE   (BOOL)Enable
Enable/disable the undo/redo buffer.

Return values:
Error code if it fails.

Example:
UNDOENABLE   0
 

See also:

UNDOPOP, UNDOPUSH, mRedo, mUndo.

UNDOPOP   (BOOL)Reverse
Pop from the undo buffer. Unlike mRedo and mUndo, this command continue to work even if the main menu is disabled by MENUENABLE.

Return values:
Error code if it fails.

Example:
UNDOPOP   0
 

See also:

UNDOENABLE, mRedo, mUndo.

UNDOPUSH   (CHAR)Message
Push the current molecule to the undo buffer, specifying the message to revert to previous status.

Return values:
Error code if it fails.

Example:
UNDOPUSH   "Undo the last operation"
 

See also:

UNDOENABLE, UNDOPOP, mRedo, mUndo.

UNSELECT   (CHAR)Selection
Hide atoms using pattern matching. See SELECT command.

UNSELPROX   (MCHAR)Mode    (CHAR)Selection   (UFLOAT)Radius
Hide atoms or residues included in a sphere around specified atom selection. See SELPROX command.

UNSELRANGE   (MCHAR)Mode    (UINT)Start   (UINT)End
Hide an atom or a residue range. See SELRANGE command.

UNSELSMARTS   (CHAR)SmartsString
Hide atoms according to the SMARTS string. See SELSMARTS command.

UPDATELASTFILE   (BOOL)Enable
Enable/disable the automatic update of last file in the main menu.

Return values:
Error code if it fails.

Example:
UPDATELASTFILE   0

See also:
OPEN, SAVE, mOpen, mSave.

WIREPROP   (UINT)Thickness    (BOOL)SmoothMode
Change the wireframe visualization properties.

Return values:
Error code if it fails.

Example:
WIREPROP   2   0

See also:
BALLSTICKPROP, CPKPROP, STICKPROP, TRACEPROP, TUBEPROP, mShowSettings.

WKSCHANGE   (UINT)WorkspaceNumber 
Change the current workspace.

Return values:
True (1), if the workspace is correctly changed or false (0), if the specified workspace doesn't exist.

Example:
WKSCHANGE   3

See also:
WKSCPYATM, WKSLOCK, WKSNEW, WKSNEXT, WKSPREV, WKSREM, WKSREMALL, WKSREMCUR, WKSSETNAME, WKSUNLOCK.

WKSCPYATM   (UINT)DestinationWorkspaceNumber    (UINT)SourceWorkspaceNumber
Copy the atoms from a workspace to another one.

Return values:
True (1), if the copy is successfully completed or false (0), if an error occurs.

Example:
WKSCPYATM   0   1

See also:
WKSCHANGE, WKSLOCK, WKSNEW, WKSNEXT, WKSPREV, WKSREM, WKSREMALL, WKSREMCUR, WKSSETNAME, WKSUNLOCK.

WKSLOCK
Lock the current workspace. Until the workspace is locked, it can't be changed. To check the workspace lock status, get the value of WKSLOCKED variable.

Parameters:
None.

Return values:
Error code if it fails.

Example:
WKSLOCK

See also:
WKSCHANGE, WKSCPYATM, WKSNEW, WKSNEXT, WKSPREV, WKSREM, WKSREMALL, WKSREMCUR, WKSSETNAME, WKSUNLOCK.

WKSNEW
Create a new workspace and change the current to it.

Parameters:
None.

Return values:
Error code if it fails.

Example:
WKSNEW

See also:
WKSCHANGE, WKSCPYATM, WKSLOCK, WKSNEXT, WKSPREV, WKSREM, WKSREMALL, WKSREMCUR, WKSSETNAME, WKSUNLOCK.

WKSNEXT
Select the next workspace.

Parameters:
None.

Return values:
True (1), if the workspace is correctly changed or false (0), if the current workspace is the last and there aren't other workspaces.

Example:
WKSNEXT

See also:
WKSCHANGE, WKSCPYATM, WKSLOCK, WKSNEW, WKSPREV, WKSREM, WKSREMALL, WKSREMCUR, WKSSETNAME, WKSUNLOCK.

WKSPREV
Select the previous workspace.

Parameters:
None.

Return values:
True (1), if the workspace is correctly changed or false (0), if the current workspace is the first (main).

Example:
WKSPREV

See also:
WKSCHANGE, WKSCPYATM, WKSLOCK, WKSNEW, WKSNEXT, WKSREM, WKSREMALL, WKSREMCUR, WKSSETNAME, WKSUNLOCK.

WKSREM   (UINT)WorkspaceNumber   (BOOL)Ask
Remove the specified workspace. All contained data are lost.

Return values:
True (1), if the workspace is removed without errors or false (0) if the specified workspace doesn't exist or it's the main workspace (0) or the user aborts the operation.

Example:
WKSREM   2   1

See also:
WKSCHANGE, WKSCPYATM, WKSLOCK, WKSNEW, WKSNEXT, WKSPREV, WKSREMALL, WKSREMCUR, WKSSETNAME, WKSUNLOCK.

WKSREMALL   (BOOL)Ask
Remove all workspaces deleting all contained data. The main workspace (0) remains unchanged.

Return values:
True (1), if all workspaces are removed without errors or false (0), if the user aborts the operation.

Example:
WKSREMALL   0

See also:
WKSCHANGE, WKSCPYATM, WKSLOCK, WKSNEW, WKSNEXT, WKSPREV, WKSREM, WKSREMCUR, WKSSETNAME, WKSUNLOCK.

WKSREMCUR   (BOOL)Ask
Remove the current workspace deleting all contained data. The main workspace (0) can't removed.

Return values:
True (1), if the workspace is removed without errors or false (0), if the user aborts the operation or if the current workspace is the main one (0).

Example:
WKSREMCUR   1

See also:
WKSCHANGE, WKSCPYATM, WKSLOCK, WKSNEW, WKSNEXT, WKSPREV, WKSREM, WKSREMALL, WKSSETNAME, WKSUNLOCK.

WKSSETNAME   (CHAR)NewName
Change name of the current workspace.

Return values:
Error code if it fails.

Example:
WKSSETNAME   "My molecule"

See also:
WKSCHANGE, WKSCPYATM, WKSLOCK, WKSNEW, WKSNEXT, WKSPREV, WKSREM, WKSREMALL, WKSREMCUR, WKSUNLOCK.

WKSUNLOCK
Unlock the workspace, allowing to change the current workspace. To check the workspace lock status, get the value of WKSLOCKED variable.

Parameters
None.

Return values:
Error code if it fails.

Example:
WKSUNLOCK

See also:
WKSCHANGE, WKSCPYATM, WKSNEW, WKSNEXT, WKSPREV, WKSREM, WKSREMALL, WKSREMCUR, WKSSETNAME, WKSLOCK.

ZCLIP   (UINT)Value
This command sets the Z clipping.

Return values:
Error code if it fails.

Example:
ZCLIP   200

See also:
ANTIALIAS, DEPTHCUE, mShowSettings.

ZOOM   (UINT)Ratio
Set the zoom ratio.

Return values:
Error code if it fails.

Example:
ZOOM   200

See also:
ROTATE, ROTATEVIEW, TRANSLATE, mShowSettings.

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