| Tags | Date | Developer | Last 200 Commit Logs |
|---|
| | 2012-05-25 | barryi | Primitive filtering function added (writeDataFiltered), command line only (writeDataFiltered). No GUI yet, needs to work without requiring save to file.
Color scales extended: now has Black->White, White->Black, RGB, BGR (avail via GUI). Associated GUI bug fixed (as correct intial radiobutton menu selection for highlight color and colorscale name)
printPicRedraw added for experimental remote send (to attached touch
devices) of Timeline printout. Relies on Unix commands to reformat picture.
Only command-line interface.
* timeline/timeline.tcl 1.81 (changed +638 -20)
|
| | 2012-05-22 | mayne | Added checks for fwd and rev bond/angle defintions when calculating bonded parameters
* fftk/fftk_GenBonded.tcl 1.11 (changed +45 -24)
|
| | 2012-05-17 | mayne | Added proc to reset Gaussian values to defaults, both in init and in gui, for all instances; modified default wat int route from RHF to HF - gaussian can determine R or U
* fftk/fftk_guiInterface.tcl 1.20 (changed +4 -26)
* fftk/fftk_GeomOpt.tcl 1.7 (changed +26 -6)
* fftk/fftk_GenZMatrix.tcl 1.7 (changed +26 -6)
* fftk/fftk_GenDihScan.tcl 1.5 (changed +26 -6)
|
| | 2012-05-15 | mayne | Fixed Calc Bonded to properly assign force constants to internal coordinates
* qmtool/qmtool_readwrite.tcl 1.51 (changed +7 -3)
* fftk/fftk_guiInterface.tcl 1.19 (changed +52 -33)
* fftk/fftk_GenBonded.tcl 1.9 (changed +79 -9)
Fixed order of statments in GenBonded fftk LOG file
* fftk/fftk_GenBonded.tcl 1.10 (changed +3 -2)
|
| | 2012-05-15 | gumbart | Fixed dipole angle weighting in objective function
* fftk/fftk_ChargeOpt.tcl 1.15 (changed +5 -3)
|
| | 2012-05-14 | mayne | Corrected testreb to testrev in buildpar
* fftk/fftk_BuildPar.tcl 1.5 (changed +2 -2)
|
| | 2012-04-25 | mayne | Fixed plot color variable in colp
* fftk/fftk_ChargeOpt.tcl 1.14 (changed +3 -3)
Write charge optimization debugging file to same dir as the log file
* fftk/fftk_ChargeOpt.tcl 1.13 (changed +2 -2)
|
| | 2012-04-24 | mayne | Fixed kmax -> refineKmax in refine proc for dihedral optimization
* fftk/fftk_DihOpt.tcl 1.7 (changed +11 -11)
|
| | 2012-04-18 | mayne | Changed QME-MME to MME-QME reported in chargeopt log file
* fftk/fftk_ChargeOpt.tcl 1.12 (changed +2 -2)
Fixed problem loading LOG files from previous charge opt runs; data was loading into the wrong column in results box
* fftk/fftk_guiProcs.tcl 1.14 (changed +2 -2)
|
| | 2012-04-16 | mayne | Fixed gridding issue with Dipole Weight when mode is set to SA in charge opt
* fftk/fftk_guiInterface.tcl 1.18 (changed +4 -2)
Fixed problem writing out the optimized geometry to pdb
* fftk/fftk_GeomOpt.tcl 1.6 (changed +24 -34)
|
| | 2012-04-14 | mayne | Added phase lock feature for dihedral optimizations
* fftk/fftk_guiProcs.tcl 1.13 (changed +1805 -1778)
* fftk/fftk_guiInterface.tcl 1.17 (changed +3876 -3839)
* fftk/fftk_DihOpt.tcl 1.6 (changed +1808 -1724)
|
| | 2012-04-12 | mayne | Added dipole weight variable to sanity check, print settings, and build script
* fftk/fftk_ChargeOpt.tcl 1.11 (changed +10 -2)
Changed charge sum implementation in charge opt.
* fftk/fftk_guiProcs.tcl 1.11 (changed +63 -3)
* fftk/fftk_guiInterface.tcl 1.16 (changed +47 -15)
Fixed error in setting default upper bound when guessing charge groups for charge opt
* fftk/fftk_guiProcs.tcl 1.12 (changed +2 -2)
|
| | 2012-04-11 | johns | Fixed uninitialized optflags state in maeffplugin, so that compilations
that don't define DESRES_CTNUMBER will behave correctly.
* molfile_plugin/src/maeffplugin.cxx 1.25 (changed +3 -2)
Use case-insensitive string comparisons when reading shell types from
Molden files.
* molfile_plugin/src/moldenplugin.c 1.33 (changed +28 -16)
|
| | 2012-04-09 | mayne | Added dipole component to charge optimization; updated COLP
* fftk/fftk_guiInterface.tcl 1.15 (changed +7 -2)
* fftk/fftk_ChargeOpt.tcl 1.10 (changed +139 -9)
* fftk/fftk.tcl 1.6 (changed +5 -4)
Replaced qmtool parsing of geometry optimization with custom parsing code
* fftk/fftk_GeomOpt.tcl 1.5 (changed +79 -9)
|
| | 2012-04-03 | mayne | Fixed problem writing new charges to PSF when 'final charges' is empty
* fftk/fftk_guiProcs.tcl 1.10 (changed +11 -7)
|
| | 2012-04-03 | johanstr | Changed file menu item to reflect that .prm files are not written anymore
* molefacture/molefacture_gui.tcl 1.67 (changed +3 -3)
|
| | 2012-03-30 | mayne | Fixed bug for writing psf with updated charges
* fftk/fftk_guiProcs.tcl 1.9 (changed +2 -2)
|
| | 2012-03-30 | akohlmey | Allow to set the C-C bond length for carbon nanotubes and graphene sheets.
expose this feature to the GUI and step version number to 1.4.
update documentation for text mode flags
* nanotube/pkgIndex.tcl 1.5 (changed +1 -1)
* nanotube/nanotube.tcl 1.13 (changed +6 -3)
* nanotube/gui.tcl 1.4 (changed +25 -13)
* nanotube/graphene.tcl 1.6 (changed +5 -3)
* nanotube/doc/index.html 1.5 (changed +7 -3)
* nanotube/Makefile 1.5 (changed +1 -1)
|
| | 2012-03-29 | mayne | Additional fix for G09RevC log file parsing
* qmtool/qmtool_readwrite.tcl 1.50 (changed +9 -5)
Fixed adjust charge in chargeopt results
* fftk/fftk_guiProcs.tcl 1.8 (changed +2 -2)
* fftk/fftk_guiInterface.tcl 1.14 (changed +2 -2)
Fixed problem parsing G09RevC log file from fftk hessian calculation
* qmtool/qmtool_readwrite.tcl 1.49 (changed +57 -20)
Modifications to charge opt gui; added charge optimization log plotter (COLP)
* fftk/fftk_guiProcs.tcl 1.7 (changed +36 -5)
* fftk/fftk_guiInterface.tcl 1.12 (changed +73 -45)
* fftk/fftk_ChargeOpt.tcl 1.9 (changed +498 -19)
Somehow the writeSPfiles command was lost from 'write gaussian input files' section of genzmat
* fftk/fftk_guiInterface.tcl 1.13 (changed +5 -2)
|
| | 2012-03-29 | johns | Updated optimization makefile for new version number.
* optimization/Makefile 1.4 (changed +1 -1)
|
| | 2012-03-28 | gumbart | Added support for constrained optimization (needed for charges). Requires
optimization ver. 1.3.
* fftk/fftk_ChargeOpt.tcl 1.8 (changed +55 -10)
* fftk/fftk.tcl 1.5 (changed +2 -2)
Added the complex algorithm for constrained optimization. currently undocumented.
cranked version to reflect new functionality.
* optimization/pkgIndex.tcl 1.4 (changed +1 -1)
* optimization/optimization.tcl 1.13 (changed +303 -30)
* optimization/doc/index.html 1.6 (changed +1 -1)
|
| | 2012-03-26 | johanstr | Re-added mistakenly removed dialogue to write out .top,.pdb and .psf files.
* molefacture/molefacture_gui.tcl 1.66 (changed +10 -9)
* molefacture/molefacture_edit.tcl 1.15 (changed +4 -3)
|
| | 2012-03-21 | mayne | Fixed typos in header description
* fftk/fftk.tcl 1.4 (changed +3 -3)
|
| | 2012-03-21 | kvandivo | Fixed event handling for the aux buttons on honeycomb tablets that Johan
found. Not needed for site visit.
* remote/mobileapps/android/VMDMobile/src/edu/uiuc/ks/vmdmobile/VMDMobile.java 1.22 (changed +1 -2)
|
| | 2012-03-21 | johns | Patch from Ben Kaduk to make some versions of GNU make happy on FreeBSD.
* hesstrans/Makefile 1.12 (changed +2 -1)
|
| | 2012-03-20 | mayne | Changed path to CHK file from absolute to relative
* fftk/fftk_GenBonded.tcl 1.8 (changed +2 -2)
|
| | 2012-03-20 | johanstr | Fixed recently introduced bug that causes multiple molecules to show when movetime_vp is called
* viewchangerender/vcr_gui.tcl 1.11 (changed +4 -0)
* viewchangerender/vcr.tcl 1.10 (changed +48 -48)
|
| | 2012-03-18 | kvandivo | Changed a hardcoded string into a resource and added a self-expiring
popup when the vmd server goes away.
* remote/mobileapps/android/VMDMobile/src/edu/uiuc/ks/vmdmobile/VMDMobile.java 1.21 (changed +3 -2)
Clerical; removed some unneeded string resources and added another
* remote/mobileapps/android/VMDMobile/res/values/strings.xml 1.12 (changed +1 -6)
Per Johan's request, added the ability to remove all buttons of a button
group. This allows the research to "change" the buttons that appear on
the screen.
To do this, call:
::remote::removeAllButtonsForGroup "YourGroupName"
- then recreate all of the buttons via the appropriate addButton calls
and, call:
::remote::sendButtonConfiguration
to push the updates out to the clients.
* remote/remote.tcl 1.11 (changed +17 -0)
Update android package
* remote/doc/VMDMobile-release.apk 1.17 (changed +189 -173)
|
| | 2012-03-17 | kvandivo | Added ability for plugins to specify buttons that they want to appear on
mobile device. Syntax is as follows:
::remote::addButton ViewChangeRenderer Prev { ::VCR::goto_prev } 1
::remote::addButton ViewChangeRenderer Prev0.5 { ::VCR::goto_prev 0.5 } 1
::remote::addButton ViewChangeRenderer Next { ::VCR::goto_next } 1
::remote::addButton ViewChangeRenderer Next0.5 { ::VCR::goto_next 0.5 } 1
Code similar to this should be added to the various plugins that want
be be "mobile enhanced". All devices should be able to handle at least 5
buttons with short names. Some devices, such as tablets, can handle
many more. This limitation will be removed in the future.
This will create a "button group" on the mobile device called
ViewChangeRenderer
It will have 4 buttons in it. This button group can be chosen via
a menu option on the mobile device for 'choose buttons'. The user
can switch between groups of buttons. This will cause the proper
tcl code to be executed on the server, if they are either in control
or the call has specified that the mobile user doesn't need to be
in control for execution to occur.
For right now, the button group name and the text to appear on the buttons
themselves can't have spaces in it. This limitation will be removed in
the future.
proc ::remote::addButton { group name tclcode requireInControl } {
# -group will typically be the plugin name. No spaces and no curly braces!
# -name is the text for the button itself. No spaces/curlies. Shorter the
# better
# -tclcode is what you want to execute when button is pressed
# -requireInControl: 1 if requesting mobile device must be "in
# control" to execute code. 0 if requesting mobile device doesn't
# need to be in control. Typically, if the code is going to modify
# the display on the desktop you will want to require the mobile
# device to be in control. If the code is just generating output
# for the mobile device, or taking a snapshot or something, you
# might not need to require the user to be in control.
* remote/remote.tcl 1.9 (changed +153 -15)
* remote/pkgIndex.tcl 1.5 (changed +1 -1)
* remote/mobileapps/android/VMDMobile/src/edu/uiuc/ks/vmdmobile/VMDMobile.java 1.20 (changed +194 -104)
* remote/mobileapps/android/VMDMobile/src/edu/uiuc/ks/vmdmobile/HeartBeat.java 1.2 (changed +5 -2)
* remote/mobileapps/android/VMDMobile/res/values/strings.xml 1.11 (changed +1 -0)
* remote/mobileapps/android/VMDMobile/res/menu/menu.xml 1.3 (changed +3 -0)
* remote/mobileapps/android/VMDMobile/res/layout/touchpad.xml 1.2 (changed +8 -26)
* remote/mobileapps/android/VMDMobile/res/drawable-mdpi/ic_menu_manage.png 1.3 (added +3 -11)
* remote/mobileapps/android/VMDMobile/res/drawable-ldpi/ic_menu_manage.png 1.3 (added +0 -0)
* remote/mobileapps/android/VMDMobile/res/drawable-hdpi/ic_menu_manage.png 1.3 (added +9 -9)
* remote/doc/VMDMobile-release.apk 1.16 (changed +203 -201)
* remote/Makefile 1.7 (changed +1 -1)
Fixed a list print that didn't need to be there
* remote/remote.tcl 1.10 (changed +1 -1)
|
| | 2012-03-17 | johns | Updated plugin build script for the NCSA 'AC' GPU cluster
* build.csh 1.103 (changed +30 -15)
|
| | 2012-03-16 | johanstr | Added correct package requires
* viewchangerender/vcr_gui.tcl 1.10 (changed +2 -0)
* viewchangerender/vcr.tcl 1.9 (changed +5 -3)
Added movie script writing procs for cluster rendering
* viewchangerender/vcr_gui.tcl 1.9 (changed +1 -1)
* viewchangerender/vcr.tcl 1.8 (changed +148 -31)
* viewchangerender/doc/index.html 1.5 (changed +3 -3)
|
| | 2012-03-15 | mayne | Fixed bug in error message
* fftk/fftk_GenZMatrix.tcl 1.6 (changed +3 -3)
|
| | 2012-03-15 | kvandivo | Cleaned up bitmap viewing a bit so that we get filtering when zoomed in
* remote/mobileapps/android/VMDMobile/src/edu/uiuc/ks/vmdmobile/SnapshotView.java 1.3 (changed +31 -17)
Fixed a bug that was only occuring on Motorola Xoom when closing a tab.
The event handler for the Xoom sends action messages that the other devices
don't. Might be an ICS thing (though the events being sent aren't new
to ICS)
* remote/mobileapps/android/VMDMobile/src/edu/uiuc/ks/vmdmobile/VMDMobile.java 1.19 (changed +8 -11)
|
| | 2012-03-15 | johanstr | Added ability to switch representations on viewpoint changes and improved interaction with moviemaker
* viewchangerender/vcr.tcl 1.7 (changed +685 -40)
Improved gui behaviour, improved interaction with moviemaker, now also saves movieList, and fixed some minor gui bugs
* viewchangerender/vcr_gui.tcl 1.8 (changed +292 -142)
|
| | 2012-03-14 | johns | Updated Blue Waters plugin targets to use the Cray-specific compilers
activated by the modules system.
* Make-arch 1.78 (changed +2 -2)
|
| | 2012-03-13 | kvandivo | Added ability to display images from the server with a tab name specified
by the server. Turned off ability to rotate images via pinch/twisting.
* remote/mobileapps/android/VMDMobile/src/edu/uiuc/ks/vmdmobile/VMDMobile.java 1.18 (changed +56 -27)
* remote/mobileapps/android/VMDMobile/src/edu/uiuc/ks/vmdmobile/SnapshotView.java 1.2 (changed +30 -7)
* remote/doc/VMDMobile-release.apk 1.15 (changed +187 -172)
Any tcl code can now request that mobile apps display an image. Can be used
in external plugin code by doing something like:
::remote::distributeImageToAll /PATH/TO/IMG TitleName
or, a specific example might be:
::remote::distributeImageToAll /tmp/VMD_Timeline_Window.png TimeLine
This will cause a new tab to appear on the remote device with the contents
being the image. For right now, each invocation will cause an additional
tab to be created on mobile devices.
* remote/remote.tcl 1.7 (changed +66 -17)
* remote/pkgIndex.tcl 1.4 (changed +1 -1)
* remote/Makefile 1.6 (changed +1 -1)
Commented out the file deleting for the time being, so that multiple
mobile clients can download an image
* remote/remote.tcl 1.8 (changed +1 -1)
|
| | 2012-03-13 | johns | Added plugins build target for Blue Waters Early Science System.
* build.csh 1.101 (changed +14 -0)
Updated Blue Waters build target with minimal dependencies to get the
basic VMD builds bootstrapped on the early science system.
* build.csh 1.102 (changed +1 -1)
* Make-arch 1.77 (changed +8 -9)
|
| | 2012-03-13 | johanstr | Fixed typo when calling alchemify
* molefacture/molefacture_gui.tcl 1.65 (changed +6 -6)
|
| | 2012-03-12 | mayne | Fixed type in variable name
* fftk/fftk_SharedFcns.tcl 1.4 (changed +2 -2)
|
| | 2012-03-12 | kvandivo | Added Tabs to the app that can be used to switch between the
standard touchpad view, and image snapshots that the user can
request.
Stripped out the previous touchpad layout into its own file so
that it can be shown and hidden.
Added a new layout for viewing snapshots sent from the server.
Added a menu option to take a snapshot of the current VMD view
as well as all of the code to send a request to VMD to actually
initiate the snapping of the shot.
Added infrastructure to receive notice from the server that there
is an image that we need to download and display.
Snapshot view can be shared with any apps on the device that is
configured to consume jpegs.
Revised layouts so that the main layout contains a holder for
daughter views.
Removed title bar to give us a few more pixels of height
* remote/mobileapps/android/VMDMobile/src/edu/uiuc/ks/vmdmobile/VMDMobile.java 1.17 (changed +252 -13)
* remote/mobileapps/android/VMDMobile/src/edu/uiuc/ks/vmdmobile/SnapshotView.java 1.1 (added +194 -0)
* remote/mobileapps/android/VMDMobile/res/values/strings.xml 1.10 (changed +3 -0)
* remote/mobileapps/android/VMDMobile/res/menu/menu.xml 1.2 (changed +3 -0)
* remote/mobileapps/android/VMDMobile/res/layout/touchpad.xml 1.1 (added +62 -0)
* remote/mobileapps/android/VMDMobile/res/layout/snapshot.xml 1.1 (added +47 -0)
* remote/mobileapps/android/VMDMobile/res/layout/main.xml 1.8 (changed +24 -53)
* remote/mobileapps/android/VMDMobile/res/drawable/noimage.png 1.1 (added +37 -0)
* remote/mobileapps/android/VMDMobile/res/drawable-mdpi/ic_menu_camera.png 1.3 (added +7 -5)
* remote/mobileapps/android/VMDMobile/res/drawable-hdpi/ic_menu_camera.png 1.3 (added +12 -6)
* remote/mobileapps/android/VMDMobile/AndroidManifest.xml 1.7 (changed +4 -1)
* remote/doc/VMDMobile-release.apk 1.14 (changed +288 -163)
Added proc that renders the current OpenGL window and
notifies the client that a snapshot exists. Then launch a webserver
to handle the request for said image (which is, currently, deleted
after being retrieved).
Added proc to process a request coming in from the mobile device.
Currently performs a lookup on the request to determine what Tcl
needs to be run.
Added a user option to give a tmp dir where said image is stored.
Rev'd version of tcl package.
* remote/remote.tcl 1.6 (changed +209 -1)
* remote/pkgIndex.tcl 1.3 (changed +1 -1)
* remote/Makefile 1.5 (changed +1 -1)
|
| | 2012-03-09 | johanstr | Updated link for AmberTools 1.5
* molefacture/doc/index.html 1.18 (changed +1 -1)
|
| | 2012-03-07 | kvandivo | Updates to newer version of android sdk
* remote/mobileapps/android/VMDMobile/project.properties 1.1 (added +16 -0)
* remote/mobileapps/android/VMDMobile/proguard.cfg 1.1 (added +45 -0)
* remote/mobileapps/android/VMDMobile/build.xml 1.2 (changed +68 -50)
* remote/mobileapps/android/VMDMobile/ant.properties 1.1 (added +26 -0)
|
| | 2012-03-07 | johns | Cranked optimization plugin version due to recent changes
* optimization/pkgIndex.tcl 1.3 (changed +1 -1)
* optimization/optimization.tcl 1.12 (changed +1 -1)
* optimization/Makefile 1.3 (changed +1 -1)
|
| | 2012-03-05 | mayne | Fixed bug writing water single point energy GAU file
* fftk/fftk_GenZMatrix.tcl 1.5 (changed +2 -2)
|
| | 2012-03-03 | mayne | Added button for loading dihedral scan LOG files into VMD for visual inspection
* fftk/fftk_guiInterface.tcl 1.8 (changed +25 -2)
Added button to reset all force constants in dihedral refinement
* fftk/fftk_guiInterface.tcl 1.9 (changed +18 -11)
Added code to also write single point energy GAU files when writing water interation GAU files
* fftk/fftk_guiInterface.tcl 1.11 (changed +5 -2)
* fftk/fftk_GenZMatrix.tcl 1.4 (changed +73 -1)
Commented out depreciated code in buildpar
* fftk/fftk_BuildPar.tcl 1.4 (changed +271 -269)
Modified some labels for clarity; based on group meeting feedback
* fftk/fftk_guiInterface.tcl 1.10 (changed +13 -13)
Rmse for imported data in visualize results section of dihedral top formatted to 4 decimal places
* fftk/fftk_guiProcs.tcl 1.6 (changed +2 -2)
|
| | 2012-03-03 | gumbart | Simplex now respects bounds
* optimization/optimization.tcl 1.11 (changed +29 -4)
Writes to NUL if in windows
* fftk/fftk_DihOpt.tcl 1.5 (changed +10 -2)
|
| | 2012-03-02 | mayne | Changed CHK specification in GAU header to a relative path (as opposed to an absolute path)
* fftk/fftk_GenDihScan.tcl 1.4 (changed +3 -3)
|
| | 2012-02-29 | kvandivo | Revised the app so that it now allows orientation changes properly
without messing everything up.
* remote/mobileapps/android/VMDMobile/src/edu/uiuc/ks/vmdmobile/VMDMobile.java 1.16 (changed +14 -0)
* remote/mobileapps/android/VMDMobile/res/layout/main.xml 1.7 (changed +0 -1)
* remote/mobileapps/android/VMDMobile/AndroidManifest.xml 1.6 (changed +0 -1)
* remote/doc/VMDMobile-release.apk 1.13 (changed +161 -130)
|
| | 2012-02-23 | mayne | Major revision of charge optimization. increase speed by orders of magnitude.
* fftk/fftk_ChargeOpt.tcl 1.7 (changed +400 -177)
|
| | 2012-02-23 | kvandivo | Added printing of the currently supported API version to the window
* remote/remote.tcl 1.5 (changed +6 -1)
* remote/pkgIndex.tcl 1.2 (changed +1 -1)
* remote/Makefile 1.4 (changed +1 -1)
Device can now send a touchpad sensitivity aka scaling factor to the
vmd session. factor is set in the preferences at the current time.
* remote/mobileapps/android/VMDMobile/src/edu/uiuc/ks/vmdmobile/VMDMobile.java 1.14 (changed +6 -2)
* remote/mobileapps/android/VMDMobile/res/values/strings.xml 1.8 (changed +3 -0)
* remote/mobileapps/android/VMDMobile/res/layout/mainpreferences.xml 1.8 (changed +8 -0)
* remote/doc/VMDMobile-release.apk 1.12 (changed +128 -137)
Separated out the sensitivity factor into 3 different ones: rotate, scale, and
translate
* remote/mobileapps/android/VMDMobile/src/edu/uiuc/ks/vmdmobile/VMDMobile.java 1.15 (changed +12 -6)
* remote/mobileapps/android/VMDMobile/res/values/strings.xml 1.9 (changed +8 -2)
* remote/mobileapps/android/VMDMobile/res/layout/mainpreferences.xml 1.9 (changed +20 -4)
|
| | 2012-02-23 | gumbart | Fixed cart->dih and dih->cart to use proper signed dihedral (atan2, etc)
* qmtool/qmtool_readwrite.tcl 1.48 (changed +3 -3)
* qmtool/qmtool_aux.tcl 1.25 (changed +22 -3)
|
| | 2012-02-22 | kvandivo | Added ability to receive data from VMD. Currently getting list of users
(not being used) and who is in control. Control is shown via green or
red area.
* remote/mobileapps/android/VMDMobile/src/edu/uiuc/ks/vmdmobile/VMDMobile.java 1.11 (changed +115 -5)
* remote/mobileapps/android/VMDMobile/src/edu/uiuc/ks/vmdmobile/UDPServer.java 1.1 (added +117 -0)
* remote/mobileapps/android/VMDMobile/res/values/strings.xml 1.6 (changed +2 -2)
* remote/mobileapps/android/VMDMobile/res/layout/mainpreferences.xml 1.6 (changed +9 -1)
* remote/mobileapps/android/VMDMobile/res/layout/main.xml 1.6 (changed +1 -0)
* remote/doc/VMDMobile-release.apk 1.9 (changed +128 -123)
Added ability to set the desired API version to send to server.
Reordered settings items to be more logical with subheadings.
* remote/mobileapps/android/VMDMobile/src/edu/uiuc/ks/vmdmobile/VMDMobile.java 1.12 (changed +83 -25)
* remote/mobileapps/android/VMDMobile/src/edu/uiuc/ks/vmdmobile/UDPServer.java 1.2 (changed +37 -19)
* remote/mobileapps/android/VMDMobile/res/values/strings.xml 1.7 (changed +23 -8)
* remote/mobileapps/android/VMDMobile/res/values/arrays.xml 1.1 (added +19 -0)
* remote/mobileapps/android/VMDMobile/res/layout/mainpreferences.xml 1.7 (changed +38 -21)
* remote/doc/VMDMobile-release.apk 1.10 (changed +132 -134)
Added detection of vmd server that has gone away
* remote/mobileapps/android/VMDMobile/src/edu/uiuc/ks/vmdmobile/VMDMobile.java 1.13 (changed +9 -0)
* remote/mobileapps/android/VMDMobile/src/edu/uiuc/ks/vmdmobile/UDPServer.java 1.3 (changed +25 -2)
* remote/doc/VMDMobile-release.apk 1.11 (changed +128 -113)
|
| | 2012-02-22 | johns | Added bossconvert to the plugin builds
* Makefile 1.132 (changed +2 -1)
No longer doing builds for MacOS X on PowerPC platforms.
* build.csh 1.100 (changed +1 -1)
Updated PSF plugin to write 10-char bond records when emitting
EXT format files
* molfile_plugin/src/psfplugin.c 1.73 (changed +30 -7)
|
| | 2012-02-21 | mayne | Added 'esc' key binding to dihopt visualize results data tv box to unselect all datasets
* fftk/fftk_guiInterface.tcl 1.7 (changed +2 -1)
Added event to delete selected charge constraint tv items with 'delete' key
* fftk/fftk_guiInterface.tcl 1.6 (changed +2 -1)
Fixed major problem with determining angle type definitions when parsing/averaging bonded parameters
* fftk/fftk_GenBonded.tcl 1.7 (changed +17 -4)
|
| | 2012-02-21 | kvandivo | Changes from john eargle on a proc that hadn't been fully converted
from arrays
* networkview/networkView.tcl 1.2 (changed +21 -23)
Updated version to 1.1
* networkview/suboptimalPaths.tcl 1.2 (changed +1 -1)
* networkview/pkgIndex.tcl 1.2 (changed +1 -1)
* networkview/networkViewGui.tcl 1.2 (changed +1 -1)
* networkview/networkView.tcl 1.3 (changed +1 -1)
* networkview/communityNetwork.tcl 1.2 (changed +1 -1)
* networkview/Makefile 1.2 (changed +1 -1)
|
| | 2012-02-17 | mayne | Fixed memory request in Gaussian input file for hessian calc
* fftk/fftk_GenBonded.tcl 1.6 (changed +2 -2)
Fixed mode setting for Build Script of charge optimization
* fftk/fftk_ChargeOpt.tcl 1.6 (changed +2 -2)
Modify geomopt Gaussian input file to write CHK to CWD
* fftk/fftk_GeomOpt.tcl 1.4 (changed +2 -2)
|
| | 2012-02-16 | akohlmey | Correct logic for printing the help message
* topotools/topotools.tcl 1.22 (changed +4 -4)
Document which atom properties are set by the plugin.
* nanotube/doc/index.html 1.4 (changed +11 -1)
Have the nanotube plugin assign segment ids to atoms so that psfgen no
longer incorrectly identifies saved psf files as being in X-plor format.
step version to 1.3 and make it depend on the current topotools.
* nanotube/pkgIndex.tcl 1.4 (changed +1 -1)
* nanotube/nanotube.tcl 1.12 (changed +1 -1)
* nanotube/gui.tcl 1.3 (changed +2 -2)
* nanotube/graphene.tcl 1.5 (changed +1 -1)
* nanotube/Makefile 1.4 (changed +1 -1)
Properly fix the bug with detecting invalid commands this time.
* topotools/topotools.tcl 1.23 (changed +20 -2)
Reduce stack size requirements through avoiding long selection strings
detect short reads, e.g. due to a wrong atom style flag, when reading
lammps data files.
* topotools/topolammps.tcl 1.35 (changed +10 -3)
* topotools/topoatoms.tcl 1.13 (changed +10 -9)
* topotools/pkgIndex.tcl 1.6 (changed +1 -1)
* topotools/Makefile 1.10 (changed +1 -1)
Step topotools version to 1.3
* topotools/README 1.12 (changed +1 -1)
|
| | 2012-02-12 | mayne | Added bugs
* fftk/TODO.txt 1.5 (changed +9 -1)
Added requested features
* fftk/TODO.txt 1.4 (changed +9 -4)
Fixed problem with writing dihedral optimization refinement results to LOG; issue with default file type in file dialog
* fftk/fftk_guiInterface.tcl 1.5 (changed +2 -2)
|
| | 2012-02-12 | johanstr | Fixed reading of minimization steps for latest build of Firefly 8
* molfile_plugin/src/gamessplugin.c 1.208 (changed +33 -11)
|
| | 2012-02-12 | gumbart | Scale energies and distances by tol^2 now in ChargeOpt
* fftk/fftk_ChargeOpt.tcl 1.5 (changed +4 -3)
|
| | 2012-02-11 | mayne | Fixed gaussian memory setting when writing gaussian input file for hessian calculation
* fftk/fftk_GenBonded.tcl 1.5 (changed +2 -2)
|
| | 2012-02-10 | kvandivo | Fix a bug noticed by charles.sun1990@gmail.com where the ctrl key was
not working properly when selecting individual residues. The "someone has
highlighted a residue, so the OpenGL display needs updated" proc was being called
for everything but ctrl key selections for some reason.
* seqedit/seqedit_widget_select.tcl 1.7 (changed +1 -0)
|
| | 2012-02-10 | gumbart | More tiny bug fixes
* fftk/fftk_guiProcs.tcl 1.5 (changed +2 -2)
* fftk/fftk_DihOpt.tcl 1.4 (changed +2 -2)
* fftk/fftk_BondAngleOpt.tcl 1.4 (changed +2 -3)
|
| | 2012-02-09 | gumbart | *** empty log message ***
* fftk/fftk_GenBonded.tcl 1.4 (changed +2 -2)
Couple bug fixes to qmtool_readwrite
* qmtool/qmtool_readwrite.tcl 1.47 (changed +7 -6)
|
| | 2012-02-08 | johns | Added bossconvert files to the plugin tree
* bossconvert/src/Worker.h 1.1 (added +21 -0)
* bossconvert/src/Worker.cpp 1.1 (added +230 -0)
* bossconvert/src/Parser.h 1.1 (added +35 -0)
* bossconvert/src/Parser.cpp 1.1 (added +1002 -0)
* bossconvert/src/Makefile 1.1 (added +26 -0)
* bossconvert/src/Main.cpp 1.1 (added +198 -0)
* bossconvert/src/ExampleInput/test.z 1.1 (added +141 -0)
* bossconvert/src/ExampleInput/out 1.1 (added +421 -0)
* bossconvert/src/Example.sh 1.1 (added +20 -0)
* bossconvert/src/AtomWeights.h 1.1 (added +22 -0)
* bossconvert/src/Atom.h 1.1 (added +67 -0)
* bossconvert/src/Atom.cpp 1.1 (added +53 -0)
* bossconvert/pkgIndex.tcl 1.1 (added +16 -0)
* bossconvert/oplsaa.sb 1.1 (added +1446 -0)
* bossconvert/oplsaa.par 1.1 (added +3952 -0)
* bossconvert/imprlist 1.1 (added +124 -0)
* bossconvert/bossconvert.tcl 1.1 (added +577 -0)
* bossconvert/Makefile 1.1 (added +72 -0)
Fix distrib target for Win32
* bossconvert/Makefile 1.2 (changed +1 -1)
Fix tabbing
* rnaview/Makefile 1.4 (changed +2 -2)
Fixed bad URL in the VMD remote plugin docs.
* remote/doc/index.html 1.15 (changed +3 -2)
Give better example of a button1Pressed proc
* remote/doc/index.html 1.16 (changed +4 -0)
Made the docs a bit more readable with more HTML formatting
* remote/doc/index.html 1.17 (changed +4 -4)
More docs for heatmapper
* heatmapper/doc/index.html 1.1 (added +143 -0)
More readability improvements
* remote/doc/index.html 1.18 (changed +0 -2)
Updated heatmapper source file author credits and usage comments per
Anssi Nurminen's latest email.
* heatmapper/heatmapper.tcl 1.3 (changed +14 -7)
* heatmapper/doc/index.html 1.2 (changed +18 -9)
Updated rmsdvt source file author credits and
usage comments per Anssi Nurminen's latest email.
* rmsdvt/rmsdvt.tcl 1.3 (changed +8 -6)
* rmsdvt/doc/index.html 1.2 (changed +15 -13)
Updated rmsdvt source file author credits and usage comments per
Anssi Nurminen's latest email. Updated the help menu "About" box.
* rmsdvt/rmsdvt-gui.tcl 1.4 (changed +13 -10)
Updated version number
* viewmaster/doc/index.html 1.9 (changed +1 -1)
Updated version of NMWiz plugin from Ahmet Bakan. This update adds support
for a new "porcupine" style vector representation.
* nmwiz/pkgIndex.tcl 1.3 (changed +1 -1)
* nmwiz/nmwiz.tcl 1.8 (changed +29 -16)
* nmwiz/Makefile 1.3 (changed +1 -1)
|
vmd-1-9-1
| 2012-02-02 | kvandivo | Added specific example of setting the viewmaster key bindings.
* remote/doc/twoFingers_resized.png 1.1 (added +316 -0)
* remote/doc/index.html 1.14 (changed +38 -10)
|
vmd-1-9-1
| 2012-02-02 | johns | Shrunk the example image to 60% of the original size.
* fftk/doc/index.html 1.3 (changed +1 -1)
* fftk/doc/fftk-sample-med.png 1.1 (added binary)
Turned on rmsdvt and heatmapper in Makefile
* Makefile 1.131 (changed +3 -1)
|
v1-0-01
| 2012-02-01 | kvandivo | Added instructions about how to do an update to the android market
* remote/mobileapps/android/VMDMobile/art/Market.txt 1.3 (changed +33 -0)
Update info on version 2
* remote/mobileapps/android/VMDMobile/art/Market.txt 1.2 (changed +13 -0)
Updated numbers for next version
* remote/mobileapps/android/VMDMobile/AndroidManifest.xml 1.5 (changed +2 -2)
|
v1-0-01
| 2012-02-01 | johns | Added FFTK docs to the plugin doc index page
* doc/index.html 1.96 (changed +2 -0)
Added comment regarding bond record generation for EXT formatted PSF files.
* molfile_plugin/src/psfplugin.c 1.72 (changed +11 -25)
Added first version of the FFTK plugin documentation.
* fftk/doc/index.html 1.2 (changed +450 -1)
* fftk/doc/fftk-sample.png 1.1 (added binary)
Reverted EXT BOND tweak, until we can verify more carefully
* molfile_plugin/src/psfplugin.c 1.71 (changed +6 -2)
|
| | 2012-01-31 | johns | Added more logic to the PSF plugin to determine cases where the
CHARMM "EXTended" PSF format cannot accomodate long atom types, and
we add a "NAMD" keyword to the PSF file flags line at the top of the file.
Upon reading, if we detect the "NAMD" flag there, we know that it is
possible to parse the file correctly using a simple space-delimited
scanf() format string, and we use that strategy rather than holding to the
inflexible column-based fields that are a necessity for compatibility with
CHARMM, CNS, X-PLOR, and other formats. NAMD and the psfgen plugin already
assume this sort of space-delimited formatting, but that's because they
aren't expected to parse the PSF variants associated with the other
programs. For the VMD PSF plugin, having the "NAMD" tag in the flags line
makes it absolutely clear that we're dealing with a NAMD-specific file so
we can take the same approach.
* molfile_plugin/src/psfplugin.c 1.69 (changed +37 -11)
Ensure that we still test for the need for the NAMD format variant even
when there are large atom counts.
* molfile_plugin/src/psfplugin.c 1.70 (changed +2 -2)
Updated help URL
* heatmapper/heatmapper.tcl 1.2 (changed +2 -1)
Updated rmsdvt plugin help URL
* rmsdvt/rmsdvt-gui.tcl 1.3 (changed +2 -2)
|
| | 2012-01-30 | kvandivo | Added an image of the plugin window and beefed up the docs based on the
tutorial.
* networkview/doc/mainWindow.png 1.1 (added +31 -0)
* networkview/doc/index.html 1.3 (changed +50 -2)
|
| | 2012-01-30 | johns | Added heatmapper plugin contributed by Anssi Nurminen, anssi.nurminen at tut.fi
* heatmapper/pkgIndex.tcl 1.1 (added +16 -0)
* heatmapper/heatmapper.tcl 1.1 (added +2180 -0)
* heatmapper/doc/uta_ibt.jpg 1.1 (added binary)
* heatmapper/doc/heatmapper1.0_ui.jpg 1.1 (added binary)
Added links to externally hosted vmdICE and SurfVol VMD plugins.
* doc/index.html 1.94 (changed +2 -0)
Added makefile for heatmapper plugin
* heatmapper/Makefile 1.1 (added +23 -0)
Added makefile for rmsdvt plugin
* rmsdvt/Makefile 1.1 (added +23 -0)
Added rmsdvt plugin contributed by Anssi Nurminen, anssi.nurminen at tut.fi
* rmsdvt/rmsdvt.tcl 1.1 (added +1642 -0)
* rmsdvt/rmsdvt-gui.tcl 1.1 (added +1491 -0)
* rmsdvt/pkgIndex.tcl 1.1 (added +16 -0)
* rmsdvt/modal.tcl 1.1 (added +89 -0)
* rmsdvt/doc/uta_ibt.jpg 1.1 (added binary)
* rmsdvt/doc/rmsdvt1.0_ui.jpg 1.1 (added binary)
* rmsdvt/doc/index.html 1.1 (added +229 -0)
Bug fix from Anssi to eliminate multiplot warnings from empty columns
* rmsdvt/rmsdvt.tcl 1.2 (changed +6 -2)
* rmsdvt/rmsdvt-gui.tcl 1.2 (changed +1 -1)
Corrected the destination directory for the remote plugin files.
* remote/Makefile 1.2 (changed +1 -1)
Eliminated dupliate heading since pages in the plugin docs get them
autogenerated anyway.
* remote/doc/index.html 1.13 (changed +0 -4)
Fixed typo
* molfile_plugin/src/psfplugin.c 1.68 (changed +3 -3)
Pretty
* remote/Makefile 1.3 (changed +1 -1)
Revised section heading
* doc/index.html 1.95 (changed +1 -1)
Updated PSF EXTended format output checks to take the total atom count into
consideration, and to eliminate the test on atom type length, since that field
width is still 4 for PSF files, despite being 8 for CRD files.
* molfile_plugin/src/psfplugin.c 1.67 (changed +20 -16)
Updated plugin index page with docs for recently added plugins
* doc/index.html 1.93 (changed +6 -0)
|
| | 2012-01-28 | kvandivo | Describe the new functionality for the command line interface as well
* remote/doc/index.html 1.12 (changed +12 -0)
In the listbox of currently connected users, the active one is now
highlighted. Additionally, if the user clicks on a name, it now
sends a request off to VMD to activate that user as the active
guest, and turns off others.
removed some previously commented out code.
* remote/remote.tcl 1.4 (changed +36 -30)
Tweaked docs to say that you can choose the user in control.
* remote/doc/index.html 1.11 (changed +3 -2)
|
| | 2012-01-27 | kvandivo | Updated APK to latest
* remote/doc/VMDMobile-release.apk 1.8 (changed +112 -127)
|
| | 2012-01-27 | johns | Imported latest FFTK plugin from Chris Mayne
* fftk/fftk_guiProcs.tcl 1.4 (changed +8 -3)
* fftk/fftk_guiInterface.tcl 1.4 (changed +3 -13)
* fftk/fftk_ChargeOpt.tcl 1.4 (changed +2 -1)
Updated qmtool routines to use synchronous file I/O operations so that
files are not still held open when called from the fftk plugin.
* qmtool/qmtool_readwrite.tcl 1.46 (changed +9 -9)
Updated to the latest version of Michal'l propka plugin
* propka/propka.tcl 1.4 (changed +35 -34)
|
| | 2012-01-27 | jim | Remove extra argument at end of printf.
* molfile_plugin/src/psfplugin.c 1.66 (changed +2 -2)
|
| | 2012-01-26 | kvandivo | Added a note about firewall rules potentially being an issue in the plugin
* remote/doc/index.html 1.9 (changed +4 -1)
Added debug method
* remote/mobileapps/android/VMDMobile/src/org/metalev/multitouch/controller/MultiTouchController.java 1.2 (changed +4 -0)
Added in a check to warn people if they don't have wi-fi turned on.
* remote/mobileapps/android/VMDMobile/src/edu/uiuc/ks/vmdmobile/VMDMobile.java 1.10 (changed +18 -6)
Added in a check to warn people if they don't have wi-fi turned on.
This caused an additional permission to be required. (to check the
state of the network)
* remote/mobileapps/android/VMDMobile/AndroidManifest.xml 1.4 (changed +1 -0)
Added procedures to get the next and previous IDs, relative to the
current slide that is being shown. Used that to make a couple of
procedures that actually jump to the next and previous slides, and
added a convenience method that sets key Aux-0 to go to the previous
slide, Aux-1 to go the next, and Aux-2 to save the current view to a
new slide.
* viewmaster/viewmaster.tcl 1.11 (changed +40 -2)
Doc updates to add pics, fix some wording to make it match the current
state
* remote/doc/settingsScreen_resized.png 1.1 (added +113 -0)
* remote/doc/pluginMain.png 1.1 (added +22 -0)
* remote/doc/index.html 1.10 (changed +31 -16)
* remote/doc/img_0164_resized.jpg 1.1 (added +129 -0)
Removed an unnecessary colspan on the tcl window and have the hostname
line there, which is currently commented out until we can find a more
robust way to display.
* remote/remote.tcl 1.3 (changed +9 -1)
Unimportant change to improve currently-commented out debug statements
* remote/mobileapps/android/VMDMobile/src/edu/uiuc/ks/vmdmobile/MultiTouchPad.java 1.4 (changed +2 -2)
When dragging a single finger to rotate or scrub, a gray circle is now left
on the screen at your starting point, so that you can see where you are at
relative to the zero position
* remote/mobileapps/android/VMDMobile/src/edu/uiuc/ks/vmdmobile/MultiTouchPad.java 1.5 (changed +36 -1)
|
| | 2012-01-26 | johns | Cranked viewmaster package version due to recent changes.
* viewmaster/viewmaster.tcl 1.12 (changed +2 -2)
* viewmaster/pkgIndex.tcl 1.5 (changed +1 -1)
* viewmaster/Makefile 1.8 (changed +1 -1)
Imported the latest version of the FFTK plugin
* fftk/fftk_guiProcs.tcl 1.3 (changed +54 -15)
* fftk/fftk_guiInterface.tcl 1.3 (changed +200 -91)
* fftk/fftk_SharedFcns.tcl 1.3 (changed +0 -0)
* fftk/fftk_GeomOpt.tcl 1.3 (changed +13 -12)
* fftk/fftk_GenZMatrix.tcl 1.3 (changed +0 -0)
* fftk/fftk_GenDihScan.tcl 1.3 (changed +0 -0)
* fftk/fftk_GenBonded.tcl 1.3 (changed +10 -8)
* fftk/fftk_DihOpt.tcl 1.3 (changed +87 -15)
* fftk/fftk_ChargeOpt.tcl 1.3 (changed +2 -7)
* fftk/fftk_BuildPar.tcl 1.3 (changed +0 -0)
* fftk/fftk_BondAngleOpt.tcl 1.3 (changed +0 -0)
* fftk/fftk.tcl 1.3 (changed +29 -1)
* fftk/TODO.txt 1.3 (changed +17 -6)
|
| | 2012-01-26 | gumbart | Added catch to file deletes
* qmtool/qmtool_readwrite.tcl 1.45 (changed +4 -4)
|
v1-0
| 2012-01-25 | kvandivo | Latest version of the APK, and updates to the docs to point to the
Android Market
* remote/doc/index.html 1.7 (changed +14 -6)
* remote/doc/VMDMobile-release.apk 1.7 (changed +49 -49)
Text used for app entry at market.android.com/publish
* remote/mobileapps/android/VMDMobile/art/Market.txt 1.1 (added +30 -0)
Tweaks to text describing preferred use of the market and cleanup of
text for non-Market users.
* remote/doc/index.html 1.8 (changed +4 -2)
Updates to latest code
* remote/mobileapps/android/VMDMobile/art/screenshots/twoFingers.png 1.2 (changed +160 -301)
* remote/mobileapps/android/VMDMobile/art/screenshots/oneFingerOff.png 1.2 (changed +134 -184)
Version # updates
* remote/mobileapps/android/VMDMobile/AndroidManifest.xml 1.3 (changed +2 -2)
|
| | 2012-01-24 | kvandivo | 4 buttons, all named Aux-X now exist.
* remote/mobileapps/android/VMDMobile/src/edu/uiuc/ks/vmdmobile/VMDMobile.java 1.9 (changed +44 -3)
* remote/mobileapps/android/VMDMobile/res/values/strings.xml 1.5 (changed +6 -2)
* remote/mobileapps/android/VMDMobile/res/layout/main.xml 1.5 (changed +10 -3)
512 x 512 pixel image required for the android market
* remote/mobileapps/android/VMDMobile/art/ic_launcher_512x512.png 1.1 (added +450 -0)
Added a Kindle Fire specific icon in a specific directory that the Fire
needs
* remote/mobileapps/android/VMDMobile/res/drawable-large/ic_launcher.png 1.1 (added +167 -0)
Changed default machine ip to make it more obvious to people that they need to set it.
* remote/mobileapps/android/VMDMobile/res/layout/mainpreferences.xml 1.5 (changed +1 -1)
Default nick is now Anonymous User
* remote/mobileapps/android/VMDMobile/src/edu/uiuc/ks/vmdmobile/VMDMobile.java 1.8 (changed +1 -1)
* remote/mobileapps/android/VMDMobile/res/layout/mainpreferences.xml 1.4 (changed +1 -1)
Fixed a bug where [namespace current] was returning the empty string
* remote/remote.tcl 1.2 (changed +1 -1)
Latest android package
* remote/doc/VMDMobile-release.apk 1.5 (changed +159 -126)
Latest version
* remote/doc/VMDMobile-release.apk 1.6 (changed +144 -129)
Poof! buttons are back.
* remote/mobileapps/android/VMDMobile/src/edu/uiuc/ks/vmdmobile/VMDMobile.java 1.7 (changed +0 -20)
* remote/mobileapps/android/VMDMobile/res/layout/main.xml 1.4 (changed +21 -1)
Removed the buttons from the existing version since they aren't being used.
* remote/mobileapps/android/VMDMobile/src/edu/uiuc/ks/vmdmobile/VMDMobile.java 1.6 (changed +21 -0)
* remote/mobileapps/android/VMDMobile/res/layout/main.xml 1.3 (changed +1 -22)
Revised to be up to date with the current state of the app and VMD support.
* remote/doc/index.html 1.6 (changed +31 -6)
Screenshots, headed for the Market
* remote/mobileapps/android/VMDMobile/art/screenshots/twoFingers.png 1.1 (added +308 -0)
* remote/mobileapps/android/VMDMobile/art/screenshots/settingsScreen.png 1.1 (added +151 -0)
* remote/mobileapps/android/VMDMobile/art/screenshots/oneFingerOff.png 1.1 (added +191 -0)
Touchpad background image is now optional, set via the Settings menu
* remote/mobileapps/android/VMDMobile/src/edu/uiuc/ks/vmdmobile/MultiTouchPad.java 1.3 (changed +18 -10)
* remote/mobileapps/android/VMDMobile/res/values/strings.xml 1.4 (changed +2 -0)
* remote/mobileapps/android/VMDMobile/res/layout/mainpreferences.xml 1.3 (changed +6 -0)
Updated README with more dev tips
* remote/mobileapps/android/VMDMobile/README 1.2 (changed +29 -6)
|
| | 2012-01-24 | johns | Added new Force Field Toolkit plugin by Chris Mayne and JC Gumbart
* Makefile 1.130 (changed +2 -1)
Added new Force Field Toolkit plugin by Chris Mayne and JC Gumbart.
* fftk/pkgIndex.tcl 1.1 (added +16 -0)
* fftk/fftk_guiProcs.tcl 1.1 (added +1644 -0)
* fftk/fftk_guiInterface.tcl 1.1 (added +3638 -0)
* fftk/fftk_SharedFcns.tcl 1.1 (added +442 -0)
* fftk/fftk_GeomOpt.tcl 1.1 (added +251 -0)
* fftk/fftk_GenZMatrix.tcl 1.1 (added +505 -0)
* fftk/fftk_GenDihScan.tcl 1.1 (added +255 -0)
* fftk/fftk_GenBonded.tcl 1.1 (added +433 -0)
* fftk/fftk_DihOpt.tcl 1.1 (added +1649 -0)
* fftk/fftk_ChargeOpt.tcl 1.1 (added +1107 -0)
* fftk/fftk_BuildPar.tcl 1.1 (added +767 -0)
* fftk/fftk_BondAngleOpt.tcl 1.1 (added +817 -0)
* fftk/fftk.tcl 1.1 (added +49 -0)
* fftk/doc/index.html 1.1 (added +11 -0)
* fftk/TODO.txt 1.1 (added +147 -0)
* fftk/Makefile 1.1 (added +27 -0)
Fix version info for paratool pkgIndex.tcl file
* paratool/pkgIndex.tcl 1.8 (changed +1 -1)
Updated fftk GUI initialization and QMTool reset code.
* fftk/fftk_guiProcs.tcl 1.2 (changed +0 -0)
* fftk/fftk_guiInterface.tcl 1.2 (changed +5 -1)
* fftk/fftk_SharedFcns.tcl 1.2 (changed +0 -0)
* fftk/fftk_GeomOpt.tcl 1.2 (changed +5 -1)
* fftk/fftk_GenZMatrix.tcl 1.2 (changed +0 -0)
* fftk/fftk_GenDihScan.tcl 1.2 (changed +0 -0)
* fftk/fftk_GenBonded.tcl 1.2 (changed +3 -1)
* fftk/fftk_DihOpt.tcl 1.2 (changed +0 -0)
* fftk/fftk_ChargeOpt.tcl 1.2 (changed +0 -0)
* fftk/fftk_BuildPar.tcl 1.2 (changed +0 -0)
* fftk/fftk_BondAngleOpt.tcl 1.2 (changed +0 -0)
* fftk/fftk.tcl 1.2 (changed +10 -13)
* fftk/TODO.txt 1.2 (changed +0 -0)
Updated paratool minor version due to recent bug fixes that were originally
for use by the new fftk plugin.
* paratool/paratool.tcl 1.109 (changed +2 -2)
* paratool/doc/index.html 1.8 (changed +2 -2)
* paratool/Makefile 1.14 (changed +1 -1)
|
| | 2012-01-24 | johanstr | Let user know that Firefly's XMCQDPT2 results are not supported
* molfile_plugin/src/gamessplugin.c 1.207 (changed +54 -21)
|
| | 2012-01-23 | kvandivo | Fixed a bug with the background image on the Kindle Fire
* remote/doc/VMDMobile-release.apk 1.4 (changed +56 -59)
|
| Other commits are hidden... |
