{"push_id":742906883,"size":4,"distinct_size":1,"ref":"refs/heads/master","head":"5b82d5f31b2d7cd4381305c14a7d664ef4af2dd7","before":"a6ee201925ae1b2990749f963f00a5b32d2003a0","commits":[{"sha":"8baeb659257fe4c09f18638a3e179883dc5e4ffb","author":{"email":"da2eba887693c417d5c767f0ce028fa3afcbccf5@uci.edu","name":"Caitlin Bannan"},"message":"Makes Converges plots from GROMACS .edr file\n\nCreates three files:\na dictionary (converge_data.p)\nan image file with provided plot_name (or ConvergePlot.pdf)\nan .xvg output file with provided name (or output.xvg)\n\nThe Dictionary contains all of the input information:\n'input': string - input .edr file name\n'output': string - output .xvg file name\n'property': string - property used\n'start_time': float - time to start collecting data (ps)\n'end_time': float - time to stop collecting data (ps)\n'expected': float - expected value for property  (None if not provided)\n\nThe Dictionary also contains calculated information:\n'units': decided based on property\n'data': list - (time, prop) extracted from .xvg file\n'conv_data': dictionary - of np arrays for the keys:\n'x' (or time)\n'y' (or average property)\n'err' (error in the average property)\n'fig': figure - matplotlib figure of the plot of conv_data\n\nThis is accomplished using the methods:\n\ngetOutput:\ntakes the input, output, property, start_time, end_time\nuses gromacs 'gmx energy' to get .xvg output file\n\nmakeArray:\ntakes the output .xvg file\ncreates an array of (time, property)\n\ngetConvergenceData:\ntakes data array of the form (time, property)\ncreates data x=time, y=average property, err=error in y\n\nmakePlots: takes in convergence data and plots with error bars","distinct":false,"url":"https://api.github.com/repos/bannanc/Personal/commits/8baeb659257fe4c09f18638a3e179883dc5e4ffb"},{"sha":"0c5a18293159cd7d00881cb3c41c57e0ba6e4f37","author":{"email":"da2eba887693c417d5c767f0ce028fa3afcbccf5@uci.edu","name":"Caitlin Bannan"},"message":"Added comments","distinct":false,"url":"https://api.github.com/repos/bannanc/Personal/commits/0c5a18293159cd7d00881cb3c41c57e0ba6e4f37"},{"sha":"e45e06af5f1c08bc924553cebe6da03928189baf","author":{"email":"da2eba887693c417d5c767f0ce028fa3afcbccf5@uci.edu","name":"Caitlin Bannan"},"message":"I don't think I changed anything","distinct":false,"url":"https://api.github.com/repos/bannanc/Personal/commits/e45e06af5f1c08bc924553cebe6da03928189baf"},{"sha":"5b82d5f31b2d7cd4381305c14a7d664ef4af2dd7","author":{"email":"da2eba887693c417d5c767f0ce028fa3afcbccf5@uci.edu","name":"Caitlin Bannan"},"message":"Merge pull request #2 from bannanc/MovingFiles\n\nMoving files","distinct":true,"url":"https://api.github.com/repos/bannanc/Personal/commits/5b82d5f31b2d7cd4381305c14a7d664ef4af2dd7"}]}