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| MDL® Chime |
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| Chime/Chime Pro Rasmol Script Commands |
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Tag name: anim
Description: Sets the animation mode, direction and speed. You can use either anim or animation as the command
Syntax: anim {on|off|info} or anim mode {loop|once|palindrome} or anim
direction {+1|-1} or anim fps ### or anim frame {next|-1|###}
You must specify one of the following settings. There is no default setting.
on - starts playing the animation
off - stops the animation
info - shows animation information (you can also use show animation)
mode - sets how the animation starts and ends. If you use anim mode, you must
specify one of the following settings:
loop - loop from start to end and repeat
once - loop from start to end once
palindrome - loop start to end, then end to start, and repeat
direction - sets the current play direction. If you use anim direction, you must specify one of the following settings:
+1 - advances to the next animation frame in the current direction
-1 - moves to the previous frame
fps - frames per second. If you use anim fps, you must specify:
### - number of frames per second
frame - sets which frame to be displayed. If you use anim frame, you must specify one of the following settings:
next - advances to the next animation frame in the current direction
-1 - moves to the previous frame
### - jumps to the specified frame number
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Tag name: calculate charges
Description: Specifies whether Chime should calculate atom charges. Charges are used to calculate potentials when showing MEP or MLP colors on a surface ("color list {listname} mep|mlp").
Syntax: calculate charges {true|false|refresh}or calc charges {true|false|refresh}
true - (default) if charges are needed for potential calcs (MEP for example)
then they WILL BE calculated if there is NO negative/positive temperature data
in PDB file, or no charges in MOL, etc. file. (if there are negative values in
PDB file charge data then Chime will not caclculate charges by default. See "refresh"
below for FORCING recalculation of charges).
false - Prevents Chime from recalculating charge data (and overwriting
PDB file temperature data). This option allows the user to use any PDB file temperature
data for MEP calcs.
refresh - Forces the recalculation of charges for the current structure. This can be useful for forcing the overwriting of PDB temperature data, or after a "set charge function" command. |
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Tag name: center xyz
Description: Sets the zoom/translate center to a specific point, rather than a specific atom
Syntax: center xyz #x# #y# #z#
#x# - the x coordinate.
#y# - the y coordinate.
#z# - the z coordinate. |
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Tag name: color dots mep
Description: Can be used color dots based on MEP calculations
Syntax: color dots mep |
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Tag name: color list
Description: Colors a surface using a specific type of mapping and specific colors
Syntax: color list {listname} [save] {list color command} or color
list {listname} [colors] {list of colors only} or list {listname} color {list
of colors only}
listname - name of the surface, assigned in the
"surface", "load pmesh" or "load surface
gaussian" command that creates the surface.
save - optional keyword that tells Chime not to
recalculate the specified property if it has already been calculated, but to update the color map used for texturing. This can be much faster for experimenting with alternate coloring schemes.
colors - optional keyword indicating that what follows is a list of colors, not a color command.
The list color commands are as follows:
| Command |
Qualifier |
Description |
mep
or
potential |
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Color surface using Molecular Electrostatic Potential calculations. Up
to 9 colors can be specified. If multiple colors are specified, they are
used to represent different MEP energies along a continuum from lowest to
highest.
The special color clear or transparent denotes parts of the texture map
that will not be rendered. |
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rasmol |
(optional) Use rasmol potential coloring scheme instead of default red-white-blue
schema. |
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iso |
(optional) Use isocontour coloring scheme. This qualifier requires addional
arguments, syntax:
iso #number# [contourcolor maincolor lowestband_color highestband_color]
If the #number# is an integer, then it specifies the number of contour lines
over the whole range. If #number# has a decimal point, it specifies the
size of the divisions between contour lines.
The maincolor defaults to white, the contourcolor to black. The high/low
colors, because they also default to white, do not appear. |
| mlp |
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Color list using Molecular Lipophilicity Potential calculations. |
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See mep |
The same qualifiers are used as in mep. |
| center |
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Color list based on distance from origin (center). If multiple colors
are specified, they are used to represent different distances from shortest
to longest. |
| distance |
#distance# |
Color list based the distance to the nearest selected atom divided by
the specified distance. Anything near or greater than specified distance
gets mapped to the last texture map color specfied. |
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see mep |
The same optional qualifiers are used as in mep. |
| atom |
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Color list based on the closest atom's color. This can be used after the
various atom/residue coloring commands to color the surface in interesting
ways. |
| selected |
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Turn ON/OFF display of surface within/outside a specified distance from
the nearest selected atom.
Syntax: selected [distance] [within On|Show|Off|Clear] [outside On|Show|Off|Clear]
For example, "color list test selected 6.0 On Off" would turn the parts
of surface "test" ON that are within 6.0 angstroms of the nearest selected
atom, and the parts of the surface OFF that are outside that range. |
The default color scheme for a Gaillard MEP or MLP calculation is as follows:
| Color | Actual Value | Normalized |
| Red | -infinity | -0.50 - -0.39 |
| Purple | | -0.39 - -0.28 |
| Orange | | -0.28 - -0.17 |
| Yellow | | -0.17 - -0.06 |
| White | 0 | -0.06 - 0.06 |
| Cyan | | 0.06 - 0.17 |
| Green | | 0.17 - 0.28 |
| GreenBlue | | 0.28 - 0.39 |
| Blue | infinity | 0.39 - 0.50 |
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Tag name: delay
Description: Sets the delay of script execution for the specified number of seconds. Examples of valid arguments are 10, 1.5, .75, 20.5 If the number of seconds is not specified, then the script execution continues after 1 second
Syntax: delay {number}
number - Number of seconds
See also: set delay
Tag name: interrupt
Description: Interrupts the current script animation. Use the interrupt command at the top of your script to stop or change a currently executing movie (a script animation that loops)
Syntax: interrupt
See also: pause, unpause |
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Tag name: javascript
Description: All that follows this command is executed as JavaScript. For example, you can display any javascript variable with a command sent to Chime such as javascript alert(variable_name).
Syntax: javascript command
Tag name: label residue
Description: Specifies whether to label selected residues
Syntax: label residue {true|false} or label residue (same as label
residue true)
true - label the selected residues.
false - (default) do not label the selected residues. |
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Tag name: list transparent
Description: Sets the list transparency value
Syntax: list {listname} transparent {true|false}
true - make the list transparent.
false - (default) make the list opaque.
Tag name: list zap|delete
Description: Deletes the specified list
Syntax: list {listname} zap or list {listname} delete
The * character can be used as a simple wildcard. For example, "list * delete" deletes all lists; "list amino* delete" deletes all lists whose name starts with "amino". |
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Tag name: load {URL}
Description: Opens and loads a file. You can specify a complete or partial URL for the source location of the file. If you specify only the filename, then the file will be searched for in the same directory on the server as the script file was retrieved from. If the server does not specify a valid MIME type for the file, then the format specified by the format option will be used. Only a single molecule may be loaded at a time. To delete a molecule prior to loading another molecule, use the RasMol zap command.
Syntax: load [format] {URL}
format - valid molecule file formats are pdb, csm, csml, cub, cube, gau, emb, embl, jdx, dx, mdl, rxn, skc, tgf, xyz, mop, scr, and spt. If no file format is specified, pdb is the default.
URL- URL of the file to be loaded. URL must have less than or equal to 80 characters. Examples of valid URLs:
mymol.pdb ../mymol.pdb
http://www.source.com/location/mymol.pdb
file:///c:/folder/mymol.pdb (for Windows)
file:///Macintosh HD/folder/filename.pdb (for the Mac)
Tag name: load pmesh
Description: Loads a pmesh file, creating a surface
Syntax: load pmesh {filename} [listname]
The optional listname can be used in subsequent commands to refer to the surface created by this command. |
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Tag name: load surface gaussian
Description: Loads a Gaussian file, creating a surface
Syntax: load surface gaussian {filename} [listname]
The optional listname can be used in subsequent commands to refer to the surface created by this command.
Tag name: loop
Description: Causes the script execution to restart after the specified number of seconds. If a number is not specified, the default delay before looping is 1 second.
Syntax: loop {number}
number - number of seconds to wait before restarting the script |
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Tag name: move
Description: Starts a move animation for the specified time using relative values for various view parameters. Chime animates the structure in steps over TotalTime to reach the targets implied by the relative arguments. All arguments are numerical values. Except for FPS and MaxAccel, all arguments are required.
Syntax: move Xrot Yrot ZRot Zoom XTrans YTrans ZTrans Slab TotalTime [FPS] [MaxAccel]
XRot - Rotation integer value states the angle in degrees for the structure to be rotated. A positive value moves the closest point up and right, and a negative value moves the closest point down and left.
YRot - Rotation integer value states the angle in degrees for the structure to be rotated. A positive value moves the closest point up and right, and a negative value moves the closest point down and left.
ZRot - Rotation integer value states the angle in degrees for the structure to be rotated. A positive value rotates clockwise, and a negative value rotates anti-clockwise.
Zoom - Changes the magnification of the currently displayed image. The minimum parameter value is 1, the maximum parameter value is dependent upon the size of the molecule being displayed.
XTrans - Displacement values must be between -100 and 100. A positive value moves the molecule to the right, and a negative value moves the molecule to the left.
YTrans - Displacement values must be between -100 and 100. A positive value moves the molecule down the screen, and a negative value moves the molecule up the screen.
ZTrans - Displacement values must be between -100 and 100. The displacement rotates the molecule.
Slab - Values range from 0 at the very back of the molecule to 100 which is completely in front of the molecule. Intermediate values determine the percentage of the molecule to be drawn.
TotalTime - The 'target' total time for the entire animation in seconds.
FPS - (optional) The 'target' frames per second for the animation. The default is set to 30. On slower computers Chime will attempt to accelerate the movement in order to keep up
with the target times.
MaxAccel - (optional) The maximum rate that you will allow the move to be accelerated on slow machines. MaxAccel = target frames per second (FPS) / actual frames per second. The default rate is set to 5. See the following notes for further information.
- Actual time will never be less than total time.
- Actual time will exceed total time only when (accel > MaxAccel) is needed.
- Actual FPS (aFPS) will never exceed target FPS (tFPS).
- aFPS can be less than tFPS up to tFPS/aFPS=MaxAccel. Acceleration is an
integral divisor for tFPS. Thus, the if MaxAccel=5 and tFPS=30, the largest
jumps possible would be 30/5 = 6 = max aFPS.
- The acceleration occurs at more than one point during the move. Thus the
first few frames can be at 30 FPS (hence small rotations), then it can drop
to 15 FPS (twice as much rotation per frame, accel=2), then to 10 FPS (accel=3),
then to 7 FPS (accel=4), then to 6 FPS (accel=5), but no lower if MaxAccel=5.
See also: set move |
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Tag name: pause
Description: Temporarily stops the current script animation, until you execute the unpause command. Use button(s) that execute the pause and unpause commands to temporarily pause a movie (a script animation that loops).
Syntax: pause
See also: interrupt, unpause
Tag name: script {URL}
Description: Opens and executes a script file. You can specify a complete or partial URL for the source location of the script file. If only the filename is specified then the script file will be searched for in the same directory on the server as the script file was retrieved from. The server does NOT have to specify the 'application/x-spt' MIME type for the script file.
Syntax: script {URL}
URL - URL of the file to be executed. Examples of valid URLs:
myscript.spt
../myscript.scr
http://www.source.com/location/dna1.top
Tag name: sculpt
Description: Sends a command to Sculpt to be processed by that program
Syntax: sculpt {command}
or send sculpt {command}
Everything after sculpt is sent for Sculpt to interpret.
Tag name: set charge
Description: Sets the specified charge on all selected atoms. Use this to specify your own charge/other data, so that the MEP functions can map these values onto a texture mapped surface.
Syntax: set charge {charge value} |
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Tag name: set charge function
Description: Sets the specific charge calculation function to use for calculating charges for molecules which do not have charge information present.
Syntax: set charge function {none|Gasteiger|Kollman|Charmm}
none - (default) Chime will choose the charge function based
on the number of heteroatoms in the structure:
If >=255 atoms and hydrogens present in a PDB, then Kollman partial charges
are assigned for standard residues/atoms.
If >=255 atoms and Kollman partial charges are not used and aminoacids are present, then Charmm 1.9 charges are assigned.
If >=255 atoms and neither Kollman nor Charmm was used, then Gasteiger is used.
If <255 atoms, then Gasteiger is used.
Gasteiger - uses Gasteiger's method of assigning partial charges.
Kollman - assigns Kollman partial charges
to standard aminoacid and nucleic residues. This requires hydrogens
to be present in the PDB file.
Charmm - assigns Charmm 1.9 charges to aminoacids
only.
Tag name: set clear color
Description: Sets the color to use when blending a "clear" section of texture map with another color. The default color for the blending of clear is white.
If you are blending between 2 colors in the texture map, and one is clear, then half (1/2) will be clear, and the remaining colors are blended between the clear color and the specified color.
If there are 3 colors specified, and clear is one of them, then one third (1/3) of the texture map will be clear, and blending is done between the clear color and the specified colors.
The gradation dependents on the color scheme used. See color list for information on this command.
Syntax: set clear color {color}
or
set transparent color {color}
See also: color list |
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Tag name: set delay
Description: Disables or enables the delay interval for the subsequent
delay commands in the script. The delay interval is the number of seconds
for which a script execution is delayed. It is a parameter of the delay command.
Syntax: set delay {on|off}
off - Sets the subsequent delay intervals to 0 seconds.
on - (default) Enables the delay interval that is specified for each subsequent
delay command.
See also: delay, move, set move
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Tag name: set gaussian contour
Description: Sets the contour level used when reading gaussian data files. The default contour level is 0.2 A.
Syntax: set gaussian contour {value}
value - real value in Angstroms.
Tag name: set load check
Description: By default, Chime / Chime Pro 2.0 will not execute a load command if the same molecule is being re-loaded. By calling "set load check false", you can override this feature, allowing the molecule to be re-loaded.
This also has an effect on the list zap command. When load check is set to true (the default), list zap will be ignored because an implicit zap is done when loading a new molecule.
Syntax: set load check {true|false} |
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Tag name: set mep mode
Description: Set the rangage for MEP texture mapping
Syntax: set mep mode {1|2|3 or rasmol}
mode 1 - surface is colored relative to extremes of molecule.
mode 2 - (-0.10) to +0.10 range for charges
mode 3 - (-0.24) to +0.24 range for charges (what rasmol uses)
Tag name: set mep|mlp distance
Description: Sets the maximum distance to be considered for MEP or MLP influence calculations. The default is 8.0 angstroms
Syntax: set {mep|potential} [distance] [within] #angstroms# or set mlp
[distance] [within] #angstroms#
Use the keywords mep and potential interchangably in this command.
Either distance or within is required, but not both. |
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Tag name: set mep|mlp function
Description: Specifies the function used to determine MEP or MLP distance when rendering a surface.
This command is often used in conjunction with "set mep|mlp distance" to establish a distance "cutoff".
Syntax: set mep function {1 or Gaillard|2 or Audry|3 or Fauchere|4
or Hartshorn|5 or Coulomb} or set mlp function {1 or Gaillard|2 or Audry|3 or
Fauchere|4 or Hartshorn}
Some of the calculations used:
| Function |
Description |
Gaillard
or 1 |
MLP = Sum(f * e^(-d/2))1-natoms
f = Lipophilic value for atom i d = distance
from point to atom (angstroms)
Gaillard, P., Carrupt, P.A., Testa, B. and Boudon, A., J.Comput.Aided Mol.Des.
8, 83-96 (1994) |
Audry
or 2 |
MLP = Sum(f/(1 + d))1-natoms
f = Lipophilic value for atom i d = distance
from point to atom (angstroms)
Audry, E.; Dubost, J. P.; Colleter, J. C.; Dallet, P. A new approach to
structure-activity relations: the "molecular lipophilicity potential". Eur.
J. Med. Chem. 1986, 21, 71-72. |
Fauchere
or 3 |
MLP = Sum(f * e^(-d))1-natoms
f = Lipophilic value for atom i d = distance
from point to atom (angstroms)
Fauchere, J. L.; Quarendon, P.; Kaetterer, L. Estimating and representing
hydrophobicity potential. J. Mol. Graphics 1988, 6, 203-206. |
Hartshorn
or 4 |
Mike Hartshorn's weighted distance algorithm |
Coulomb
or 5 |
Coulomb's law distance function (same as rasmol potential
distance function) |
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Tag name: set mlp mode
Description: Sets the mode for mlp texture map calculations to either "absolute" or "relative"
Syntax: set mlp mode {true|false}
true - absolute scale, for comparing different molecules.
false - (default) relative scale, highest/lowest is relevant to the current molecule only.
Tag name: set move
Description: Disables or enables the animation time for the subsequent move commands in the script. The animation time is the 'target' total time for the entire animation in seconds. It is a required parameter for the move command.
Syntax: set move {on|off}
off - Sets the animation time to 0 seconds for each subsequent move command.
on - (default) Enables the animation time that is specified as the TotalTime parameter for each subsequent movecommand.
See also: delay, move, set delay |
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Tag name: set picking select
Description: Allows the user to select and deselect objects using the mouse. If objects are already selected beforehand, that selection can be added to or modified by the user.
Only one type of object can be selected at a time, depending on the qualifier used in the command.
Syntax: set picking select {atom|bond|chain|residue} or set picking
select (same as set picking select atom)
Tag name: set spin fps
Description: Sets the spin frames per second. This is equivalent to the spinfps embed tag
Syntax: set spin fps ### |
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Tag name: set spin x|y|z
Description: Sets the speed of spin along the x, y, or z axis, in degrees per second. This is equivalent to the spinX, spinY, and spinZ embed tags.
Syntax: set spin {x|y|z} ###
Tag name: show atom|residue|chain|model
Description: Show objects of the specified type
Syntax: show {atom|residue|chain|model} [all] [identify]
If the all qualifier is present, all objects of the specified type are shown. Otherwise, only the selected objects of that type are shown.
If the identify qualifier is present, then each atom/chain name is shown as well. |
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Tag name: show list
Description: Lists the names of all display lists. If used with the optional all qualifier, also gives complete information about the display lists, including types and numbers of objects in the lists.
Syntax: show list [all]
Tag name: show mlp
Description: Shows MLP totals, and sum of +/- contributions, based on either SURFACE values, or VDW dots values, depending on what was used with the last MEP coloring command.
Syntax: show mlp |
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Tag name: show selected
Description: Turns on/off the "highlight selection" feature, in which all of the selected objects are colored gold.
Syntax: show selected {true|false} or show selected (same as show selected
true )
Tag name: show spin
Description: Reports "spin on" or "spin off" via the MessageCallBack EMBED tag option.
Syntax: show spin
Tag name: slab +|-
Description: Allows you to use the RasMol slab command with a relative change in the slab value.
The RasMol slab command enables, disables, or positions the z-clipping plane of the molecule. The program only draws those portions of the molecule that are further from the viewer than the slabbing plane. Values range from 0 at the very back of the molecule to 100, which is completely in front of the molecule. Intermediate values determine the percentage of the molecule to be drawn.
Chime allows you to place a '+' or a '-' in front of the slab value to specify
a RELATIVE change in the slab value. For example, slab +5 will add 5 to the
current slab value.
Syntax: slab +{value}, slab -{value}
value - relative change in the slab value |
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Tag name: spin save|restore
Description: Used to save the current spin state, then restore it at a later time.
Syntax: spin {save|restore}
Tag name: spin true|false
Description: Turns spin on and off
Syntax: spin {true|false} or spin (same as spin true) |
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Tag name: surface
Description: Creates a surface with specified properties
Syntax: surface [name] [color] [spacing] [probe radius] [surface smoothing
true|false]
name - name assigned to the surface for use in subsequent script
commands.
color - initial color given to the surface.
spacing - ... The default spacing depends on the number of atoms
in the file:
| Atoms |
Default Spacing |
| <=255 |
0.3 A |
| 256-499 |
0.55 A |
| 500-749 |
0.65 A |
| 750-999 |
0.75 A |
| 1000+ |
0.80 A |
probe radius- The default is 1.4 A. |
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Tag name: translate center
Description: Translates the center of rotation, as specified by center or set picking center Rasmol commands, to the center of the screen. The RasMol translate command moves the position of the center of the molecule on the screen. Chime adds the additional center arguments.
Syntax: translate center or translate center center or translate center
all or translate center {expression}
center - Translates the 'center of rotation' (as specified by center or set picking center commands) to the center of the screen.
all - Specifies a 'translation center' to be the center of the molecule. The center of the molecule will be translated to the center of the screen.
expression - Specifies a set of atoms which will be defined as the new 'translation center'. The center of the specified atoms will be translated to the center of the screen. Refer to the Rasmol manual for a detailed description of acceptable atom expressions.
See Also
set zoom center - for information about forcing the center of translation (or center of rotation, if no center of translation is specified) to be translated to the center of the screen after any zooming operations. |
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Tag name: unpause
Description: Resumes the current script animation that the pause command temporarily stopped. Use button(s) that execute the pause and unpause commands to temporarily pause a movie (a script animation that loops).
Syntax: unpause
See also: interrupt, pause |
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Tag name: view
Description: Specifies whether to save or restore specified views of the molecule. The orientation, translation, zoom, slabbing and center of rotation are saved or restored.
Syntax: view save {0-15} , view restore {0-15} , view show or view
show view , view show user , view set XRot YRot ZRot Zoom XTrans YTrans ZTrans
Slab CenX CenY CenZ
save {0-15} - allows you to save the current view into one of 16 slots, numbers 0 through 15. If the slot number is omitted, it is assumed to be 0.
restore {0-15} - allows you to restore a view saved with a'view saveā¦' command. Again, if the slot number is omitted, it is assumed to be 0. If you restore from a slot that has not had a view saved to it, the result is a 'reset'.
show
or
show view - Chime outputs a 'view set .....' command that can be used directly to restore the current view using the view set ... command.
show user - Chime outputs a list of rasmol commands that can be used to restore the current view. The result is the same as the equivalent 'view set' command, but more commands are required using standard RasMol commands.
set XRot YRot ZRot Zoom XTrans YTrans ZTrans Slab CenX CenY CenZ - this command is intended to be generated by a view show command. Rotations are applied in the order Z, Y, and then X.
XRot - Rotation integer value states the angle in degrees for the structure to be rotated. A positive value moves the closest point up and right, and a negative value moves the closest point down and left.
YRot - Rotation integer value states the angle in degrees for the structure to be rotated. A positive value moves the closest point up and right, and a negative value moves the closest point down and left.
ZRot - Rotation integer value states the angle in degrees for the structure to be rotated. A positive value rotates clockwise, and a negative value rotates anti-clockwise.
Zoom - Changes the magnification of the currently displayed image. The minimum parameter value is 1, the maximum parameter value is dependent upon the size of the molecule being displayed.
XTrans - Displacement values must be between -100 and 100. A positive value moves the molecule to the right, and a negative value moves the molecule to the left.
YTrans - Displacement values must be between -100 and 100. A positive value moves the molecule down the screen, and a negative value moves the molecule up the screen.
ZTrans - Displacement values must be between -100 and 100. The displacement rotates the molecule.
Slab - Values range from 0 at the very back of the molecule to 100 which is completely in front of the molecule. Intermediate values determine the percentage of the molecule to be drawn.
CentX - Defines the point of rotation in the x plane. A value of 0 resets the center of rotation to be the center of gravity of the molecule.
CentY - Defines the point of rotation in the y plane. A value of 0 resets the center of rotation to be the center of gravity of the molecule.
CentZ - Defines the point of rotation in the z plane. A value of 0 resets the center of rotation to be the center of gravity of the molecule. |
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Tag name: zap true
Description: Allows deletion ("zap") of a list, even when in "set load check true" mode where list zap is normally ignored.
Syntax: zap true |
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