Please mail demeler@biochem.uthscsa.edu if you know of any bugs or if you are missing a feature which isn't listed here.

Bug Fix:

us_velocreport.cpp: Module fails to compile on certain platforms, moved code segment from constructor to separate function - seems to fix it.

Bug Fix:

us_minimize.cpp: Changed filename for help file to nls.html (same as fit_ctrl.html)

New Feature:

finite1.cpp: Eliminated positive constraint for S to allow for fitting of floating material.

Bug Fix:

us_rundetails.cpp: fields for wavelengths/scans positions 2 and 3 were not automatically blanked and reset, this is now fixed.

New Feature:

us_eqmodelctrl.cpp: Added loading of pre-fitted extinction profiles without the need to regenerate profile each time.

New Feature:

us_extinction.cpp: Added feature to delete already loaded scans from project before fitting is enabled

New Feature:

simwin.cpp: Added a dc/dt monitor to the finite element simulation program to allow user to determine more easily when equilibrium is reached.

New Feature:

simwin.cpp: Added feature to change speed during finite element simulation for single component, equilibrating and isomerizing models.

Bug Fix:

usglobalequil.cpp: Added check to make sure initialization isn't performed when no scans are available

New Feature:

usglobalequil.cpp: Scans can now be selected before initialization

Bug Fix:

usglobalequil.cpp: Changes in the active scanlist now automatically requires a new initialization of the fitting variables. This will prevent crashes.

New Feature:

usglobalequil.cpp: Reworked initialization routine to provide a much improved initialization of fitting parameters by using a one dimensional line search over the monomer molecular weight and using general linear least squares for amplitude and baseline.

New Feature:

us_eqfitter.cpp: First stage fitting in multi-component self- associating models is not required for monomer-dimer association and has been eliminated because of improved monomer MW estimation during initialization.

New Feature:

us_minimize.cpp: Added Quasi-Newton nonlinear least squares fitting algorithm with BFGS updating and custom line search

New Feature:

usglobalequil.cpp: Initialization provides option to use MW in the model control window as base for the initialization or to calculate new estimate

New Feature:

us_config.cpp: Added width and hight dimensions of 6-channel centerpiece sector dimensions. This will be used in the total mass integral calculations in the global equilibrium fitting module.

Bug Fix:

usglobalequil.cpp: Modified the button logic to assure proper updating of arrays and vectors if changes are made to selected scans.

Bug Fix:

usglobalequil.cpp: Modified the initialization of scans so that scans can be selected even before the arrays are initialized. Adjusted the button logic accordingly.

Bug Fix:

usglobalequil.cpp, us_eqfitter.cpp: if scan range is changed after fitting has completed, the fitting window will close to force an update of array bounds for applicable vectors and arrays

Bug Fix:

finite1.cpp: Fixed an initialization bug that could cause crashes after the program had received a new model control configuration

New Feature:

UltraScan: Upgraded namespace to be consistent with us_ prefix to each module.

New Feature:

UltraScan: Upgraded UltraScan to be compatible with the QT-3.x library

New Feature:

UltraScan: Changed UltraScan into a dynamically loadable library and wrote wrapper programs for various functions.

New Feature:

us_win.cpp: converted function calls into QProcess() calls to allow parallel and multi-threaded processing of individual modules in UltraScan.

New Feature:

us_font.cpp: Added font selection support for UltraScan

New Feature:

UltraScan: added centerpiece database support to UltraScan to allow definition and run-time selection of centerpiece properties. Those properties include: number of channels, material, bottom of channel(s), geometry of channel (circular, rectangular, sector shaped, synthetic), radius/width/angle of channel, pathlength and a unique serial number for each make and model ever to be used in the XLx

New Feature:

UltraScan: added rotor database support to allow run-time calculation of rotor stretching and meniscus/bottom of cell displacement.

New Feature:

UltraScan: added translation classes to all of UltraScan to allow for generation of translation tables for internationalization of UltraScan

Bug Fix:

us_win.cpp, us_util.cpp, us_config.cpp: Fixed initialization bug for loading .usrc from old versions.

Bug Fix:

us_globalequil.cpp: Forced re-initialization if scan has been deleted or added to fit

Bug Fix:

us_eqfitter.cpp: Fixed runs and runs statistics not being calculated or calculated incorrectly

New Feature:

added feature to allow inversion of sign for improperly loaded samples

New Feature:

allow for loading of intensity scans under estinction modelling program

Bug Fix:

us_selectmodel10.cpp: Fixed bug that caused model selection to crash program for user-defined monomer-N-mer system.

Bug Fix:

us_globalequil.cpp: Fixed bug that caused crash when speeds where checked from run detail window

New Feature:

us_combine.cpp: X limits can now be manually defined, and arbitrary distributions can be removed from the list.

New Feature:

us_simwin.cpp: Added capability of exporting scans in XLA format

New Feature:

us_merge.cpp: Added new utility that allows re-ordering and merging of scanfiles from different directories.

New Feature:

us_vhwdat.cpp: Added calculation of initial concentration from extrapolation to t=0 and using plateau absorbance. Only stable plateau scans can be included

New Feature:

us_vhwdat.cpp: Added function to automatically generate an input model for finite element fits from vHW data when groups are defined. partial concentrations and S-values are estimated, Diffusion coefficients and v-bar values need to be double-checked before fitting. Other parameters are assumed.

Bug Fix:

us_edit.cpp: when accidentally clicking on excluding range program used to crash.

Bug Fix:

reorder.cpp: program didn't use to reset memory between loading of different directories, this is fixed now.

New Feature:

us_config.cpp, us_edit.cpp, us_reorder.cpp: upper/lower case of input file data doesn't need to be specified any longer, the program can now figure this out automatically.

New Feature:

us_config.cpp: includes version, if the version doesn't match, a new configuration file is automatically produced.

New Feature:

us_velocdudmc_t.cpp: added terminal-based beowulf driver for DUD-based Monte Carlo analysis.

New Feature:

us_dtctrl.cpp/us_win.cpp: Added function to allow copying of edited data to a new run so multiple distributions can be generated.

Bug Fix:

us_dtactrl.cpp: allowed baseline subtraction from plateau only for run_type == 1 to prevent plateau value to change between copying, cell-ID changes, export and printing of edited data

Bug Fix:

us_extinction.cpp: made fitting_widget a global variable which prevents crashes when closing the fitter.

New Feature:

us_globalequil.cpp: Added a feature which allows the user to choose between plotting the optical density histogram or the enxtinction-corrected molar concentration for an absorbance spectrum.

Bug Fix:

us_rundetails.cpp: now correctly sets the caption to velocity for veloc interference data.

New Feature:

us_edit.cpp: includes the cell description in the plot title for editing

Update:

QWT version 0.4.1 upgrade

New Feature:

us_finite_ad.cpp/us_fitfinite.cpp: Added automatic differentiation-based finite element fitter

New Feature:

added SQL database support to UltraScan (big one!). Data can now be served and searched from an online SQL database (Oracle or MySQL) and provide investigator, contents, description, buffer, protein/DNA information, cell data, wavelength data, diffusion data, equilibrium and velocity scans, as well as centerpiece and rotor data. Data can be retrieved based on multiple criteria, incl. investigator, time/date, data type and experiment type/name/serial number. Ancillary data such as rotor, centerpiece, density, viscosity, vbar, extinction etc. are automatically updated in velocity and equilibrium experiments.

New Feature:

us_equil_db.cpp Technician DB upload module: The data acquisition personnel can now enter the data into the database and provide all ancillary data and prepare it ready for the investigator's analysis

New Feature:

Windows Win32 Port available (Win 9x/ME/NT/2000/XP) incl. MySQL support

New Feature:

us_win.cpp: user license module provides license keys

New Feature:

us_config.cpp: database login information entry module added

New Feature:

us_equilsim.cpp: new Equilibrium Simulation module allows the simulation of various models of equilibrium systems for different speeds, concentrations and cell dimensions.

Bug Fix:

us_dtactrl.cpp and us_globalequil.cpp: data loading is not crashing anymore due to uninitialized rotor database entry.

New Feature:

us_buffer.cpp: All buffer handling instances changed to use the Database version

New Feature:

us_vbar.cpp: All protein/vbar handling instances changed to use the Database version

Bug Fix:

us_buffer_db_tbl.cpp: uninitialized classes in resizeEvent() corrected - no more crashes.

Update:

All QtMultiLineEdit instances replaced by QTextEdit, QtMultiLineEdit removed from tree

Update:

QtTable support removed from tree since it isn't necessary in QWT anymore.

New Feature:

us_vhwdat.cpp: Added vertical bar to indicate the scan position about to be excluded in the vhw extrapolation plot

Bug Fix:

us_db_tbl_vbar.cpp, us_vbar.cpp: Fixed bugs in vbar calculation routine: Now program can handle files that don't have a blank line at the end and also can handle non-peptide characters in the sequence (i.e., numbers and characters not in the peptide alphabet are ignored)

Bug Fix:

us_lncr2.cpp: fixed the molecular weight calculation - only the first speed was used to calculate a MW for all scans, even if multiple speeds were used.

Bug Fix:

us_dtactrl.cpp: Channel selection listbox is now disabled for experiments that have less than 2 channels.

Bug Fix:

us_eqfitter.cpp: model calculation for monomer-nmer-mmer updated to correctly parse the second equilibrium constant

Bug Fix:

us_equilmodelctrl.cpp: when generating new extinction profile, all data are correctly imported and apply to all available scans.

Bug Fix:

us_reports: All reports now permit canceling out without creating extraneous files in the root directory

Update:

major update in the UltraScan documentation and manual -> 6.0 compatible

Bug Fix:

us_selectmodel.cpp: Corrected typo in message window showing incorrect formulas (bracket missing)

New Feature:

QWT library links now provide capability to edit the appearance of each scan on a plot window, either in group or individually. The entire plot window and contents can now be customized.

Update:

Webpage update for pending UltraScan 6.0 release