Changes from release to release

Major new features

• All simulation functions can now simulate multi-component spectra in one go.
• Least-squares fitting of multi-component spectra is supported by esfit.
• The new function eprsave can store datasets in Bruker's EPR format BES3T.
• eprload can explicitly scale data by number of scans, microwave power, receiver gain, temperature, and conversion/sampling time.
• Full D matrices and Q matrices are now supported.
• In systems with several electron spins, D strain can be specified for each spin.
• An isotropic biquadratic exchange interaction term can be added via ee2 in a spin system structure.
• The new function spinladder computes manifold parametes for exchange-coupled spin systems in the strong-exchange limit.
• pepper can now simulate oligometallic clusters with nuclear spins using a new fast hybrid method (Opt.Method='hybrid').
• garlic supports different levels of theory: Opt.Method = 'exact', 'perturb1, 'perturb2'.

Major bugfixes

• voigtian gave wrong line positions.
• Compilation problems on 64-bit Mac computers.
• resfields wasted a lot of memory for large spin systems.
• zfield returned an all-zero Hamiltonian matrix for E/D = 0.

Changes

• Matlab versions prior to 7.0 are not supported anymore.
• Opt.Perturb has been discontinued, use Opt.Method = 'hybrid' instead.
• Exp.Detection has been renamed to Exp.Mode.
• chili: Exchange units changed from Hz to MHz.

Major new features

• pepper and garlic now support absorption/dispersion admixture in the simulation via Exp.mwPhase.

Major bugfixes

• salt spectra gave wrong ENDOR intensities in some cases when using perturbation theory and orientation selection.

Major new features

• pepper and garlic can now include field modulation in the simulation via Exp.ModAmp.

Major bugfixes

• pepper gave incorrect first-order perturbation intensities for large anisotropic g tensors.
• garlic spectra gave double integrals that depended on the number of lines.

The following changes are incompatible and might require adaption of existing code.

• The absolute intensity of some spectra computed by garlic has changed.
• The absolute intensity of the spectra computed by pepper with Opt.Method='perturb' has changed. The intensity now match that of the spectra computed with Opt.Method='matrix'.
• The order of Gaussian and Lorentzian FWHM in the fwhm parameter to the function lshape is reversed.

Several bug fixes in saffron, salt and garlic.

Major bugfixes

• eprload could not read data acquired on very recent Bruker spectrometers.
• garlic gave wrong relative intensities in some isotope mixtures.
• chili used incomplete rotational basis in the case of a tilt between g and A tensors.
• pepper missed a transition in the case of very large hyperfine couplings.
• saffron gave incorrect peak positions in HYSCORE of systems with anisotropic g.

Major new features

• saffron can now simulate spectra for isotope mixtures.

Many small bug fixes.

Major new features

• saffron is not restricted to HYSCORE, two-pulse and three-pulse ESEEM. It can now simulate user-defined pulse sequences.
• saffron now supports the product rule, resulting in great speed-ups.
• saffron now supports spin systems with high electron spin S>1/2.
• salt can now simulate ENDOR spectra using either matrix diagonalization, first-order or second-order perturbation theory.

Major changes and bugfixes

• pepper normalizes spectra in a way that the double integral is independent of the number of nuclei included.

The following changes are incompatible with older versions and might require adaption of existing code.

• The input syntax for endorfrq has changed from (Sys,Exp,Ori,Opt) to (Sys,Exp,Opt). The orientations are now given in Exp.Orientations.

Major new features

• chili now supports the MOMD model for slow-motion simulations.
• pepper now automatically simulates isotope mixtures.
• salt now can use first-order perturbation theory for the simulation, resulting in speedups of several orders of magnitude for spin systems with several nuclei compared to matrix diagonalization.
• pepper now can use second-order perturbation theory for the simulation, resulting in speedups of several orders of magnitude for spin systems with several nuclei compared to matrix diagonalization.
• A genetic algorithm and hybrid global/local methods are now available for least-squares fitting with esfit.
• The new function saffron simulates pulse EPR spectra.
• Site splitting in crystal spectra is now included in simulations with pepper and salt. Only the space group of the crystal has to be provided.
• rotplane computes sets of orientations for crystal rotations.
• stackplot is a new function that plots several spectra stacked on top of each other.
• To add noise to a simulated spectrum, use addnoise.

Major changes

• Fundamental constants are updated from the CODATA 2002 to the CODATA 2006 recommended set.
• The order of outputs of eprload has changed.
• Opt.nSpline is merged with Opt.nKnots. E.g. instead of setting Opt.nKnots=19 and Opt.nSpline=4, one now sets Opt.nKnots=[19 4].

The following changes are incompatible with older versions and might require adaption of existing code.

• The order of outputs of eprload has changed from [spc,Params,B] to [B,spc,Params].
• The input syntax for resfields and eigfields has changed from (Sys,Exp,Ori,Opt) to (Sys,Exp,Opt). The orientations are now given in Exp.Orientations.
• The new function fieldmod replaces the old function pseumod.

Only minor bug fixes.

Major new features

• Least-squares fitting for all types of cw EPR simulations (see esfit).
• Ordering potentials and orthorhombic diffusion tensors available in slow-motion simulations with chili.
• Simplified input for axial g and A tensors: only two principal values instead of three are necessary.
• New function zfsframes to determine the conventional eigenframe orientation plus D and E from a given zero-field splitting tensor.
• New function degree to convert between radians and degrees.
• rcfilt can now handle both and upwards and downwards field sweeps.

Major changes and bugfixes

• Substantial speedup of simulations on several platforms.
• Updated free g value in gfree to 2006 value.
• The function internal has been removed. Use nquad and zfield instead.
• pseumod now can plot its results.
• Bug in wigner3j fixed that gave wrong values for very large angular momenta.

Major changes and bugfixes

• Fixed a bug in wigner6j.
• Updated nuclear electric quadrupole constants, see nucqmom and the nuclear isotope table.

The following changes are incompatible and might require adaption of existing code.

• chili: The calling syntax for chili has changed: Instead of chili(Sys,Dyn,Exp), use chili(Sys,Exp). All field from the structure Dyn shoud now be set in Sys.
• The function internal has been removed. Use nquad and zfield instead.

Major new features

• pepper now supports antisymmetric exchange coupling between electron spins.
• Simplified input for isotropic g and A tensors and for zero-field splittings.
• Support for high-order parameters a and F added.
• Simulation function now accept either FWHM line widths (lw) or peak-to-peak line widths (lwpp).
• Extended support for partially ordered systems in pepper and salt with the new field Exp.Ordering. A simple orienting potential is built-in, a custom arbitrary orienting potential can be specified.
• Nuclear quadrupole line width contribution for fast-motion simulations with garlic.

Major changes and bugfixes

• EasySpin now runs on 64-bit platforms, too.
• Support for MATLAB 6.1 (R12.1) is discontinued.
• Fixed some crashes of the slow-motion simulation function chili.

Major changes and bugfixes

• Speedup for chili.
• Bug fixes in chili and garlic: scaling of correlation time.
• Bug fixes in eprload: sometimes wrong abscissa vectors.

The following changes are incompatible and might require adaption of existing code.

• garlic: The meaning of the two numbers in Sys.lw are exchanged. Instead of [LorentzianLw GaussianLw], they now are understood as [GaussianLw LorentzianLw]. This way, the field is identically defined in all simulation functions.
• pepper: The field Opt.LineShape is abolished. The information on Gaussian and Lorentzian lineshapes is now included in Sys.lw. This has the advantages that both Gaussian and Lorentzian broadenings can be specified simultaneously.
• pepper: The field Exp.Nematic is abolished. Instead, a much wider range of possibilities for non-isotropic orientational distributions is available with the field Exp.Ordering.

Major new features

• Simulation of cw EPR spectra in the slow-motional regime with chili.
• Simulation of cw EPR spectra in the fast-motional regime with garlic.
• Two new functions: plegendre for Legendre polynomials and associated Legendre polynomials, and spherharm for spherical and tesseral harmonics.
• Two new functions to convert between rotation axis/angle and rotation matrix: rotaxi2mat and rotmat2axi.
• Two new functions to convert between mT and MHz: mt2mhz and mhz2mt.

Major changes and bugfixes

• Magnetic field ranges can be specified either by the center field and the sweep range (in the field CenterSweep) or by the minimum and the maximum (in the field Range).
• All EPR simulation functions can automatically determine the magnetic field range.
• All simulation functions plot the simulated spectrum, if no output arguments are requested.
• Bug fixes: Non-equilibrium populations in pepper and resfields.

Major new features

• pepper can now treat nuclei with small hyperfine couplings perturbationally, resulting in much better performance for systems with many nuclei.
• pepper and salt can now simulate spectra of paramagnetic species oriented in the nematic phase of liquid crystals.
• Exponential fitting with exponfit.
• makespec constructs a stick spectrum from a list of peak positions and amplitudes.
• Functions to add/remove spins from a spin sytem: nucspinadd and nucspinrmv.
• Nuclear quadrupole moments and abundance data now availabe in isotopes, accessible via nucqmom and nucabund. barn gives the unit of quadrupole moments.
• Support for angular momentum algebra: clebschgordan, wigner3j and wigner6j.

Major changes

• The solution EPR simulation function garlic now computes resonance fields using analytical equations rather than perturbation theory formulas.
• sop can now compute multiple spin matrices with a single call.
• New input syntax for orisel.
• stev can now compute extended Stevens operators for arbitrary k and q.
• erot and eulang now accept/return Euler angles optionally as three separate arguments.
• eulang now computes Euler angles from a rotation matrix by least-squares fitting, not via analytical expressions.

• Fixed errors in nuclear isotope database.
• Fixed negative intensity problem in pepper.
• Fixed salt bug resulting in large screen output.

• Spin system structure fields I and gn replaced by new field Nucs
• New simulation function: garlic
• New graphical utilities: eprconvert, isotopes
• Other new functions: deriv, equivcouple, equivsplit, larmorfrq
• Enhanced functions: nucfrq2d, smooth
• HTML documentation available for online browsing.
• Many bug fixes.

• Many examples available on EasySpin web site.
• Support for spin systems with an arbitrary number of electron spins.
• resfields and pepper use a new and very robust algorithm for cw resonance field computation.
• pepper and salt support isotropic and single-crystal spectra computation.
• More physical constants, with values and uncertainties.
• eprload reads in the parameter file in addition to the data file.
• New functions: easyspin, levelsplot, apowin, voigtian, basecorr.
• More flexible ctafft.
• Many bug fixes.

• Improved, clarified and corrected documentation, supplemented with many formulas.
• Strict input checking for many functions.
• Many bug fixes.

• New functions: propint, convspec.
• MATLAB version requirements downgraded from 6.1 to 6.0
• If any function with required arguments is called without arguments, the help for this function is displayed.

• resbef renamed to eigfields and substantially extended in functionality.
• eulang restrictions relaxed, it now works for matrices with determinant slightly different from 1.
• sop obtains a new and simplified syntax!
• Many bugs fixed.

• Nuclear spin database added. New functions nucdata, nucgval and nucspin.
• Parameter order of evolve has changed.
• For the functions pepper and salt the option parameters Width and Convolution have been eliminated.
• In the spin system specification, flw has been renamed to HStrain.
• resfields and pepper now explicitly exclude NMR transitions.
• salt errors if orientation selection is too strong or the number of knots is not sufficient for reliable results.
• A few EasySpin examples have been added to the package.
• Many bug fixes.

First public release.