Difference between revisions of "File formats/Export"
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AngelHerraez (talk | contribs) (expanding on the write command and functon) |
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write myFile.myExt as sdf</pre> | write myFile.myExt as sdf</pre> | ||
| {{file|sdf-v2000}} format | | {{file|sdf-v2000}} format | ||
| + | |- | ||
| + | | <pre>write myFile.jmol | ||
| + | write jmol myFile.myExt | ||
| + | write myFile.myExt as jmol</pre> | ||
| + | | writes a single file that packs the original model file, the state as a Jmol script, and a snapshot ({{file|png}} image) of the current display; this file may be loaded back into Jmol and will reproduce the state | ||
| + | |- | ||
| + | | <pre>write image pngj myFile.png | ||
| + | write myFile.png as pngj</pre> | ||
| + | | functionally equivalent to the previous one, but produces a {{file|png}} file that is displayed as a regular image in any software; when loaded into Jmol it will read the model and its state | ||
|} | |} | ||
All of the above commands will save the original cooordinates of each atom as they were in the input file. | All of the above commands will save the original cooordinates of each atom as they were in the input file. | ||
| − | There is also the choice (only in MOL format) of saving the ''' | + | There is also the choice (only in MOL format) of saving the '''transformed coordinates''' as they are in the current state of the model: |
{| class="wikitable" | {| class="wikitable" | ||
|- | |- | ||
! commands (synonymous) | ! commands (synonymous) | ||
! export the currently selected set of atoms, | ! export the currently selected set of atoms, | ||
| − | with | + | with transformed coordinates, using this format: |
|- | |- | ||
| <pre>write coord myFile.mol | | <pre>write coord myFile.mol | ||
| Line 65: | Line 74: | ||
=== <code>write()</code> function === | === <code>write()</code> function === | ||
| − | This function in the Jmol Scripting Language allows to | + | This function in the Jmol Scripting Language allows to place the output of the write command into a variable, rather than saving to a file. The data can later be loaded using <code>load var a</code> |
First parameter in the function is the format, second if needed is some qualifier, both matching what would be used in the command. | First parameter in the function is the format, second if needed is some qualifier, both matching what would be used in the command. | ||
| − | + | Common examples: | |
| − | + | {| class="wikitable" | |
| − | + | |- | |
| − | + | ! commands | |
| − | + | ! | |
| − | + | |- | |
| − | + | | <pre>a = write("xyz") | |
| − | + | a = write("pdb")</pre> | |
| + | | incorrect, not implemented, do not work | ||
| + | |- | ||
| + | | <pre>a = write("mol") | ||
| + | a = write("v3000")</pre> | ||
| + | | exports to {{file|mol-v2000}} or {{file|mol-v3000}} format, respectively | ||
| + | |- | ||
| + | | <pre>a = write("coord")</pre> | ||
| + | | exports to {{file|xyz}} format, original untransformed coordinates | ||
| + | |- | ||
| + | | <pre>a = write("coord","mol")</pre> | ||
| + | | exports transformed coordinates to {{file|mol-v2000}} or {{file|mol-v3000}} format, respectively | ||
| + | |- | ||
| + | | <pre>a = write("jmol")</pre> | ||
| + | | exports a packed file that contains the model and the state (but not the snapshot) | ||
| + | ''(only available since Jmol 14.27)'' | ||
| + | |} | ||
| + | |||
=== Pop-up menu === | === Pop-up menu === | ||
| Line 89: | Line 115: | ||
File > Export > Export PNG+JMOL image | File > Export > Export PNG+JMOL image | ||
| − | The 2nd and 4th are equivalent and contain, in | + | The 2nd and 4th are equivalent and contain, packed in a single file, a snapshot PNG image, the coordinates file and the state script file. |
=== Save isosurface === | === Save isosurface === | ||
The pop-up menu entry will svae the last isosurface selected or generated. More flexibility is allowed by using the [{{ScriptingDoc}}#writeobject <code>write isosurface</code>] command. | The pop-up menu entry will svae the last isosurface selected or generated. More flexibility is allowed by using the [{{ScriptingDoc}}#writeobject <code>write isosurface</code>] command. | ||
Revision as of 11:46, 11 December 2017
Contents
Exporting or saving molecular model files from Jmol
Although Jmol was designed as a viewer, it has now capabilities to save files for the displayed molecular model (or a subset of it).
write command
Jmol can export the currently selected set of atoms to a file in
- XYZ format
- PDB format
- MOL v2000 format (single model)
- MOL v3000 format (single model)
- SDF v2000 format (single or multiple models)
The last 3 are according to the official format specification from MDL-Accelrys-Symyx.
The syntax (see reference documentation) is like this:
| commands (synonymous) | export the currently selected set of atoms,
with original coordinates, using this format: |
|---|---|
write myFile.xyz write xyz myFile.myExt write myFile.myExt as xyz |
 xyz format
|
write myFile.pdb write pdb myFile.myExt write myFile.myExt as pdb |
pdb format
|
write myFile.mol write mol myFile.myExt write v2000 myFile.myExt write myFile.myExt as mol write myFile.myExt as v2000 |
mol-v2000 format
|
write v3000 myFile.myExt write myFile.myExt as v3000 |
mol-v3000 format
|
write myFile.sdf write sdf myFile.myExt write myFile.myExt as sdf |
sdf-v2000 format
|
write myFile.jmol write jmol myFile.myExt write myFile.myExt as jmol |
writes a single file that packs the original model file, the state as a Jmol script, and a snapshot (png image) of the current display; this file may be loaded back into Jmol and will reproduce the state
|
write image pngj myFile.png write myFile.png as pngj |
functionally equivalent to the previous one, but produces a png file that is displayed as a regular image in any software; when loaded into Jmol it will read the model and its state
|
All of the above commands will save the original cooordinates of each atom as they were in the input file.
There is also the choice (only in MOL format) of saving the transformed coordinates as they are in the current state of the model:
| commands (synonymous) | export the currently selected set of atoms,
with transformed coordinates, using this format: |
|---|---|
write coord myFile.mol write coord mol myFile.myExt |
mol-v2000 format
|
write coord v3000 myFile.myExt |
mol-v3000 format
|
write() function
This function in the Jmol Scripting Language allows to place the output of the write command into a variable, rather than saving to a file. The data can later be loaded using load var a
First parameter in the function is the format, second if needed is some qualifier, both matching what would be used in the command.
Common examples:
| commands | |
|---|---|
a = write("xyz")
a = write("pdb")
|
incorrect, not implemented, do not work |
a = write("mol")
a = write("v3000")
|
exports to mol-v2000 or mol-v3000 format, respectively
|
a = write("coord")
|
exports to xyz format, original untransformed coordinates
|
a = write("coord","mol")
|
exports transformed coordinates to mol-v2000 or mol-v3000 format, respectively
|
a = write("jmol")
|
exports a packed file that contains the model and the state (but not the snapshot)
(only available since Jmol 14.27) |
These are available:
File > Save > Save a copy of file
File > Save > Save as PNG/JMOL (image+zip)
File > Save > Save JVXL isosurface
File > Export > Export PNG+JMOL image
The 2nd and 4th are equivalent and contain, packed in a single file, a snapshot PNG image, the coordinates file and the state script file.
Save isosurface
The pop-up menu entry will svae the last isosurface selected or generated. More flexibility is allowed by using the write isosurface command.
