14.4 OpenGL commands

These commands are available in OpenGL mode only.

 

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

Parameters:
Commands   

Command string. It may contain more then one command and each cpmmand must  terminated by the semicolon character (;).

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 it, use the WKSUNLOCK command.

Parameters:
Fix   

Atom fixing. It could be: NONE, FIX and TETHER.

Return values:
Error code if it fails.

Example:
AMMPSENDMOL    None

See also:
AMMPSEND, WKSUNLOCK.


AMMPSTARTCALC
This command notify 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 last calculation command, in order to enable AMMP notification to VEGA ZZ when the calculation is finished. To check if the calculation is running, read the ISRUNNING variable.

Parameters:
None.

Return values:
Error code if it fails.

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

See also:
AMMPSEND
.


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

Parameters:
Atom1    Atoms defining the bond angle. See SELECT command for the correct syntax.
Atom2
Atom3
Flags Control flags that can be combined through the "or" operator (or addition):
   
Flag Value Description
MEAS_3DOBJ 1 Show the measure indicator in the main window.
MEAS_3DTXT 2 Show the measure value in the main window.
MEAS_CONTXT 4 Show the measure value in the console window.

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

Example:
ANGLE    C1   C2   C3   7

See also:
DISTANCE, PLANEANG, SELECT, TORSION.


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

Parameters:
Mode   

1 (true) enables the anti-aliasing and 0 (false) disables it.

Return values:
Error code if it fails.

Example:
ANTIALIAS    1

See also:
DEPTHCUESMARTMOVE, 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.

Parameters:
Color   

Color in RGB format (0 <= Color <= 16777215).

Return values:
None.

Example:
BACKCOLOR    1111111

See also:

COLORRGBDLG.


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

Parameters:
ShpereRes   

Sphere resolution (12 <= SphereRes <= 24).

SphereScale

Sphere scale (10 <= SphereScale <= 50).

CylinderRes

Cylinder resolution (8 <= CylinderRes <= 24).

CylinderRad

Cylinder radius (0.05 <= CylinderRad <= 0.5).

Return values:
Error code if it fails.

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

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


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

Parameters:
FileName   

the file name of the BioDock input file. The .bp extension can be omitted.

Return values:
Error code if it fails.

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

See also:
MOPAC.


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

Parameters:
Color   

Color name: black, white, red, green, cyan, yellow, firebirck, magenta, pink, violet, ghostgray, gray, darkgray, orange, darkgreen, blue, darkyellow, brown, skyblue, ghostpink, ghostgreen, ghostblue, ghostyellow and sand.

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, CONSET, CONSAVE, CONWIN, mConsole.


CONCLS
Clear the console buffer.

Parameters:
None.

Return values:
Error code if it fails.

Example:
CONCLS

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


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

Parameters:
FileName   

Full path and file name of the output file.

Return values:
Error code if it fails.

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

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


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

Parameters:
BufferSize   

Output buffer size in lines (BufferSize > 20, default 200).

HistorySize

History size in number of commands (HistorySize > 0, default 20).

Return values:
Error code if it fails.

Example:
CONSET   1000   40

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


CONWIN   (UINT)PosX   (UINT)PosY   (UINT)SizeX   (UINT)SizeY
Change the position and the size of the console window.

Parameters:
PosX   

X position.

PosY Y position.
SizeX Width.
SizeY Height.

Return values:
Error code if it fails.

Example:
CONWIN   0   0   640   300

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


COPY   (MCHAR)Format
Copy the molecule into the clipboard using the specified format. To paste use the mPaste menu command. For more information click here.

Parameters:
Format   

Clipborad format: VEGA (Molecular object), Bitmap, Biosym, Mol2, Mopac, PDB, PDBF, XYZ.

Return values:
Error code if it fails.

Example:
COPY   Bitmap

See also:
mCopy, mCopySpecial, mCut, mPaste.


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

Parameters:
SphereRes    Sphere resolution (12 <= SphereRes <= 36).
DotSize Dot size (1 <= DotSize <= 4).

Return values:
Error code if it fails.

Example:
CPKPROP   20   2

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


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

Parameters:
CursorImage   

The cursor image. It can be: default, none, arrow, busy, cross

Return values:
None.

Example:
CURSOR   busy

See also:
None


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

Parameters:
Mode   

If Mode is 1, the depth cue is enabled, otherwise if it's 0, the depthcue is disabled.

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.

Parameters:
Atom1    Atoms defining the bond. See SELECT command for the correct syntax.
Atom2
Flags Control flags that can be combined through the "or" operator (or addition):
   
Flag Value Description
MEAS_3DOBJ 1 Show the measure indicator in the main window.
MEAS_3DTXT 2 Show the measure value in the main window.
MEAS_CONTXT 4 Show the measure value in the console window.

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.


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 in the chart.

Parameters:
XValue    X value.
YValue Y value.

Return values:
Error code if it fails.

Example:
GRAPHADD   1.5   0.25

See also:
GRAPHDELETE, GRAPHGET, GRAPHSET.


GRAPHBEGINUPDATE
This command notifies to the window that it will be massively updated. It speeds-up the subsequent graph commands. Please 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.


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

Parameters:
ClacType    It's the keyword for the selection of the calculation type:
  
Keyword Description
AverageVal Average value.
MaxVal Maximum value.
MinVal Minimum value.
StdDev Standard deviation.

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

Example:
GRAPHCALC    StdDev

See also:
GRAPHDERIVATIVE, GRAPHGET,
GRAPHNR, GRAPHSPECTRUM.


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 point.

Parameters:
PointIndex   

Point index (0< PointIndex < GraphPoints). To obtain the total number of points (GraphPoints), use GET or PLUGINGET commands.

Return values:
Error code if it fails.

Example:
GRAPHDELETE    3

See also:
GRAPHADD, GRAPHGET, GRAPHSET.


GRAPHDERIVARIVE
Calculate the derivative of the current plot creating a new graph.

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.


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

Parameters:
None.

Return values:
Error code if it fails.

Example:
GRAPHENDUPDATE

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


GRAPHEXCEL
Export the data in Microsoft Excel using the OLE interface.

Parameters:
None.

Return values:
Error code if it fails.

Example:
GRAPHEXCEL

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


GRAPHGET    (UINT)PointIndex
Get the point values.

Parameters:
PointIndex   

Point index (0< PointIndex < GraphPoints). To obtain the total number of points (GraphPoints), use GET or PLUGINGET commands.

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.


GRAPHLABELX   (CHAR)Label
Set the X axis label.

Parameters:
Title    X axis label.

Return values:
Error code if it fails.

Example:
GRAPHLABELX    "Time (ps)"

See also:
GRAPHLABELY, GRAPHTITLE, GRAPHWIN.


GRAPHLABELY   (CHAR)Label
Set the Y axis label.

Parameters:
Title   

Y axis label.

Return values:
Error code if it fails.

Example:
GRAPHLABELY    "Energy (Kcal/mol)"

See also:
GRAPHLABELX, GRAPHTITLE, GRAPHWIN.


GRAPHLOAD    (CHAR)FileName
Load the graph data file.

Parameters:
FileName   

Name of the file to load. The supported file formats are: CHARMM .ene, Comma Separated values .csv, Data Interchange Format .dif, NAMD output .out and Quanta .plt .

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 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

Parameters:
Percent   

It's the spectrum range (percentage) that will be removed by the low-pass filter. 

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.


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

Parameters:
Flags    Control flags:
  
Flag Value Description
GRAPHOPEN_CENTER

1

Center the window in the screen.

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
Send the current plot to the printer.

Parameters:
ShowDialog   

If it's true (1), the print dialog is shown, otherwise the plot is sent to the predefined printer.

Return values:
Error code if it fails.

Example:
GRAPHPRINT    1

See also:
GRAPHLOAD, GRAPHNEW, GRAPHSAVE, GRAPHTOCLIP.


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 the graph data into a file.

Parameters:
FileName    Chart title.
Format Output format. The supported formats are:
  
Keyword Description
CSV Comma separated values.
DIF Data Interchange Format (Microsoft Excel).
PLT Quanta plot.
RAW Raw float format.
Compression

Compression mode (NONE, BZIP2, GZIP, POWERPACKER, ZCOMPRESS).

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 point values. To add a new point, use GRAPHADD command.

Parameters:
PointIndex   

Point index (0< PointIndex < GraphPoints). To obtain the total number of points (GraphPoints), use GET or PLUGINGET commands.

XValue X value.
YValue Y value.

Return values:
Error code if it fails.

Example:
GRAPHSET    5   3   4.34

See also:
GRAPHADD, GRAPHDELETE, GRAPHGET.


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.

Parameters:
WindowID    

The ID of the Graph Editor window.

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

Example:
GRAPHSETCUR    1

See also:
GRAPHOPEN.


GRAPHSPECTRUM
Calculate the spectrum frequency using the Discrete Fourier Transformation (DFT). The resulting data 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.


GRAPHTITLE   (CHAR)Title
Change the chart title.

Parameters:
Title    Chart title.

Return values:
Error code if it fails.

Example:
GRAPHTITLE    "This is my chart"

See also:
GRAPHLABELX, GRAPHLABELY, GRAPHWIN.


GRAPHTOCLIP
Copy the current graph in the clipboard (Enhanced WMF format).

Parameters:
None.

Return values:
Error code if it fails.

Example:
GRAPHTOCLIP

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


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

Parameters:
PosX   

X position.

PosY Y position.
SizeX Width.
SizeY Height.

Return values:
Error code if it fails.

Example:
GRAPHWIN   50 50 300 300

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


LIGHT   (BOOL)Enable
Enable/disable the lighting.

Parameters:
Enable   

If it's 1 (true) or 0 (false), the lighting is enabled or not.

Return values:
Error code if it fails.

Example:
LIGHT    0
(Disable the lighting).

See also:
LIGHTAMB, LIGHTCUR, mLight.


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

Parameters:
Enable   

If it's 1 (true) or 0 (false), the ambient light is enabled or not.

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.

Parameters:
Color   

Color in RGB format (0 <= Color <= 16777215).

Return values:
Error code if it fails.

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

See also:
LIGHT, LIGHTAMB, mLight.


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

Parameters:
LightSource    Number of the light source from 1 to 4 (default 1).

Return values:
Error code if it fails.

Example:
LIGHTCUR    2
(Set 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.

Parameters:
Color   

Color in RGB format (0 <= Color <= 16777215).

Return values:
Error code if it fails.

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

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


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

Parameters:
LightSource   

If it's 1 (true), the current light source is switched on, otherwise (0, false) it's switched off.

Return values:
Error code if it fails.

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

See also:
LIGHT, LIGHTCUR, mLight.


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

Parameters:
PosX
PosY,
PosZ
  

Coordinates of the current light source. The allowed values are: -1, 0 and 1.

Return values:
Error code if it fails.

Example:
LIGHTCURPOS    1   1   1
(Set 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.

Parameters:
Color   

Color in RGB format (0 <= Color <= 16777215).

Return values:
Error code if it fails.

Example:
LIGHTCURSPECCOL    16777215
(Set 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 loaded into the workspace.

Parameters:
Position   

Logo position (0 <= Position <= 9). For the position codes, see GET  LogoPos.

Return values:
Error code if it fails.

Example:
LOGOPOS    9 (bottom right)

See also:
LOGOSCALE.


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

Parameters:
ScaleFactor    Scale factor. Negative value allowed.

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 the position and the size of the main window.

Parameters:
PosX   

X position.

PosY Y position
SizeX Width.
SizeY Height.

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.

Parameters:
Shininess    Material shininess (from 0 to 100).

Return values:
Error code if it fails.

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

See also:
MATSPECULAR, MATVECTSPEC.


MATSPECULAR   (UINT)Specularity
Change the material shininess.

Parameters:
Specularity   

Material specularity (from 0 to 100).

Return values:
Error code if it fails.

Example:
MATSPECULAR   8 0
(Set the material specularity to 80%)

See also:
MATSHINY, MATVECTSPEC.


MATVECTSPEC   (BOOL)Enable
Enable/disable the vector specularity

Parameters:
Enable   

If it's true (1), the vector specularity will be enabled, if it's false (0), it will be disabled.

Return values:
Error code if it fails.

Example:
MATVECTSPEC   1
(Enable the vector specularity)

See also:
MATSHINY, MATSPECULAR.


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

Parameters:
Status   

If it's FALSE (0), the CRT goes to stand-by mode, otherwise if it's TRUE (1), the CRT is switched on.

Return values:
Error code if it fails.

Example:
MONITORPOWER   0
(Switch 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.

Parameters:
FileName    It's the full path file name of the input file that VEGA creates to start Mopac (the .dat extension is optional).
Keywords Mopac keywords. If the CHARGE keyword isn't specified, VEGA calculates automatically the total charge and it adds this for you.

Return values:
Error code if it fails.

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

See also:
mCalcMoPac.


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

Parameters:
Atom1    Atoms defining the first plane. See SELECT command for the correct syntax.
Atom2
Atom3
Atom4 Atoms defining the second plane.
Atom5
Atom6
Flags Control flags that can be combined through the "or" operator (or addition):
   
Flag Value Description
MEAS_3DOBJ 1 Show the measure indicator in the main window.
MEAS_3DTXT 2 Show the measure value in the main window.
MEAS_CONTXT 4 Show the measure value in the console window.

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.

Parameters:
PluginName   

Name of the 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.

Parameters:
PluginName    Name of the plug-in.
FunctionNumber Function number (from 1 to 100).

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.

Parameters:
PluginName   

Name of the plug-in.

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.

Parameters:
Variable   

Variable name..

Return values:
The value of the specified variable.

Example:
PLUGINGET   CURLANG

See also:
GET.


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

Parameters:
PluginName   

Name of the plug-in.

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.


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

Parameters:
X   

X rotation (degree).

Y Y rotation (degree).
Z Z rotation (degree).

Return values:
Error code if it fails.

Example:
ROTATE   90   45.5   0

See also:
TRANSLATE, ZOOM.


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

Parameters:
FileName   

The name name of the output bitmap. Choose the appropriate extension to select the file format, according to the file format specifications.

   
Extension Format
.bmp Windows Bitmap
.eps Encapsulated PostScript
.gif Compuserve GIF
.jpg JPEG
.oil OpenIL
.pcx ZSoft PCX
.pdf PDF
.pnm PNM
.pov Persist of Vision Raytracer (POV-Ray)
.ps PostScript
.raw Raw data
.sgi Silicon Graphics
.tex LaTex
.tga Targa
.tif Tiff
.wrl VRML
.wrl VRML gzipped

Return values:
Error code if it fails.

Example:
SAVEIMG   "C:\SnapShot.gif"

See also:
SAVE.


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

Parameters:
Selection   

The selection uses the following format:

ATOM_NAME:RESIDUE_NAME:RESIDUE_NUMBER:CHAIN_ID:MOLECULE_MUMBER

Each argument of the selection is optional and the maximum length of each field is four characters for the ATOM_NAME, RESIDUE_NAME, RESIDUE_NUMBER, MOLECULE_MUMBER and one character for the CHAIN_ID. The selection is case-sensitive and you can use wildcards (?, *). The SELECT command can be used also to select by atom number.

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:
SELRANGE, UNSELECT, UNSELRANGE, mSelectAll, mSelectCustom, mSelectNone, mSelectInvert, mSelectBackbone, mSelectNoHyd, mSelectNoWater.


SELRANGE   (MCHAR)Mode    (UINT)Start   (UINT)End
Allows to show/hide (see UNSELECTRANGE) an atom or residue range specifying the starting and the ending atom/residue number.

Parameters:
Mode    Selection mode (ATOM, RESIDUE).
Start Staring atom/residue number.
End Endig atom/residue number.

Return values:
Error code if it fails.

Examples:

SELRANGE    ATOM   45   101    -> Show atoms from 45 to 101
SELRANGE    RESIDUE   70   75    -> Show residue from 70 to 75

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


SHUTDOWN
Shutdown (power off) the system. Take care when you use it, because it switch off the PC without the possibility to abort the procedure.

Parameters:
None.

Return values:
Error code if it fails.

Example:
SHUTDOWN

See also:
MONITORPOWER.


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

Parameters:
Mode   

If true (1), it enables the SmartMove, otherwise if false (0), it disables it. 

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).

Parameters:
Atoms   

Number of atoms. If it's null (0), the SmartMove is always active.

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 notification.

Parameters:
Enable   

If it's 1 (true), it enables the sound effects, otherwise it disables them.

Return values:
The previous status of the sound effects: 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.

Parameters:
Enable   

If it's 1 (true), it enables the alpha blending, otherwise it disables it.

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. Please remember that the alpha blending must be enabled to see the effect of this command (SRFALPHA command).

Parameters:
AlphaValue   

Alpha blending value. It must be between 0 (invisible) to 255 (opaque).

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.

Parameters:
Color   

Color in RGB format (0 <= Color <= 16777215).

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 colors the current  surface by a specific method.

Parameters:
Method   

Coloring method (ATOM, RESIDUE, CHAIN, SEGMENT, MOLECULE and SURFACE).

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 attribution is based on the surface property calculated for each point (e.g. MEP, MLP, ILM, PSA). To define a new gradient of colors, see the SRFGRAD command.

Parameters:
Colors   

Number of gradient colors. It can be from 2 to 6.

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. Please remember that the effect of this command is available only with dotted surfaces.

Parameters:
DotSize   

Dot size: values between 1 to 4 are for dots and between 5 to 10 are for small spheres.

Return values:
Error code if it fails.

Example:
SRFCOLORGRAD   5
(Change the dot size to 5 and more in details switch from dot  to small sphere visualization).

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 attribution is based on the surface property calculated for each point (e.g. MEP, MLP, ILM, PSA).

Parameters:
Color1
Color2
Color3
Color4
Color5
Color6
  

Colors in RGB format (0 <= Color <= 16777215) defining the gradient. Unused color can be set to 0.

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 the SRFGARD command. When this function is enabled, VEGA 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 use a standardized gradient, you must disable this function and define the property range values with the SRFGRADRANGE command.

Parameters:
Enable   

If it's 1 (true) or 0 (false), the automatic range will be enabled or not.

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 the 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.

Parameters:
MinVal    Lower bound of the range of the property values.
MaxVal Higher bound of the range of the property values.

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
It makes the current surface visible or not.

Parameters:
Enable

  

If it's 1 (true), the surface is visible, otherwise if it's 0 (false), the surface is invisible.

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.

Parameters:
Resolution    Resolution (8 <= SphereRes <= 24).
CylinderRad Cylinder radius (0.05 <= CylinderRad <= 0.5).

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.

Parameters:
Atom1    Atoms defining the torsion. See SELECT command for the correct syntax.
Atom2
Atom3
Atom4
Flags Control flags that can be combined through the "or" operator (or addition):
   
Flag Value Description
MEAS_3DOBJ 1 Show the measure indicator in the main window.
MEAS_3DTXT 2 Show the measure value in the main window.
MEAS_CONTXT 4 Show the measure value in the console window.

Return values:
The command returns the measure value 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.

Parameters:
CylinderRes     Cylinder resolution (3 <=  CylinderRes <= 30).
CylinderRad Cylinder radius (0.1 <= CylinderRad <= 1.0).

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.

Parameters:
X    X translation.
Y Y translation.
Z Z translation.

Return values:
Error code if it fails.

Example:
TRANSLATE   90   45.5   0

See also:
ROTATE, 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 animation range.

Parameters:
Start    Starting frame.
End Ending frame.
Loop If it's 1 (true), the animation is played endlessly, otherwise if it's 0 (false), the animation is played only once.

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.

Parameters:
Speed    Animation speed (0 <= Speed <= 500).
Skip Number of frames to skip for each animation step (Skip >= 0).

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.

Parameters:
SplineRes Spiline sesolution (1 <= SplineRes <= 20).
CylinderRes     Cylinder resolution (3 <=  CylinderRes <= 30).
CylinderRad Cylinder radius (0.1 <= CylinderRad <= 1.0).
BiquadInter If it's true (1), the biquadratic interpolation is enabled, if it's false (0), the cubic interpolation in enabled.

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.


UNSELECT   (CHAR)Selection
See SELECT command.


UNSELRANGE   (MCHAR)Mode    (UINT)Start   (UINT)End
See SELECTRANGE command.


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

Parameters:
Thickness    Line thickness (1 <=  Thickness <= 5).
SmoothMode Line color smoothing (1 = enabled, 0 = disabled).

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.

Parameters:
WorkspaceNumber   

Workspace number. It must be grater or equal to 0 and 0 is the main 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:
WKSLOCK, WKSNEW, WKSNEXT, WKSPREV, WKSREM, WKSREMALL, WKSREMCUR, WKSSETNAME, WKSUNLOCK
.


WKSLOCK
Lock the current workspace. Until the workspace is locked, it can't be changed.

Parameters:
None.

Return values:
Error code if it fails.

Example:
WKSLOCK 

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


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

Parameters:
WorkspaceNumber   

Workspace number. It must be grater to 0. The main workspace (0) can't be removed.

Ask

If it's true (1) and if the workspace isn't empty, a requester is shown to confirm the operation. If it's false (0), the requester isn't shown.

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

Example:
WKSREM   2   1

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


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

Parameters:
Ask   

If it's true (1) and if the workspace isn't empty, a requester is shown to confirm the operation. If it's false (0), the requester isn't shown.

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

Example:
WKSREMALL   0

See also:
WKSCHANGE, 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.

Parameters:
Ask   

If it's true (1) and if the workspace isn't empty, a requester is shown to confirm the operation. If it's false (0), the requester isn't shown.

Return values:
True (1) if the workspaces are removed without errors or false (0) if the user aborts the operation with the requester or if the current workspace is the main (0).

Example:
WKSREMCUR   1

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


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

Parameters:
NewName    New workspace name.

Return values:
Error code if it fails.

Example:
WKSSETNAME   "My molecule"

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


WKSUNLOCK
Unlock the current workspace, allowing to change it.

Parameters
None.

Return values:
Error code if it fails.

Example:
WKSUNLOCK 

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


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

Parameters:
Value   

Z clipping value (1 <= Value <= 300).

Return values:
Error code if it fails.

Example:
ZCLIP   200

See also:
ANTIALIAS, DEPTHCUE, mShowSettings.


ZOOM   (UINT)Factor
Set the zoom factor.

Parameters:
Factor   

Zoom factor (Factor > 0).

Return values:
Error code if it fails.

Example:
ZOOM   200

See also:
ROTATE, TRANSLATE, mShowSettings.


Back to the command index