All releases tagged Major feature enhancements
Release Notes: This is a major feature release that introduces support from reading Bruker Protein Dynamics Centre (PDC) files. It also fixes a bug in the N-state model Q factor values when run in combination with Monte Carlo simulations for error analysis.
Release Notes: This release is complete rewrite of the program, including the elimination of the 'run' concept, replacing it with the data pipe paradigm, and the new molecule-residue-spin data structure to handle organic molecules, RNA, DNA, and protein systems using data from 15N and 13C spins. Other features include extended Grace abilities, a new structural object API, an internal structural object with PDB reading and writing capabilities, spin selection using the spin ID string, an improved full_analysis.py script, a new XML results file supporting all analysis types, and the N-state model analysis.
Release Notes: The addition of the consistency testing of relaxation data from different field strengths using the J(0), F_eta, and F_R2 values as calculated in Fushman et al., (1998) JACS, 120, 10947-10952. Important bugs have been fixed, including the failure of Monte Carlo simulations when the model-free model 'm0' is encountered causing the parameter errors for all subsequent residues to be zero, the failure of reading of Art Palmer's Modelfree 4 'mfout' file, and the handling of missing structural data.
Release Notes: New features include the addition of a unit test framework, preliminary support for PyMOL, the creation of PDB files, the ability to display the diffusion tensor as a geometric object through a PDB file using PyMOL, and the ability to display the distribution of XH bond vectors used in the analysis via a PDB file.
