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various improvements to analysis.hole (#895)
* small fixes in analysis.hole - updated for matoplotlib 1.5.1 - default to cmap viridis instead of jet - small code refactoring * replaced HOLE test trajectory The old HOLE test trajectory XTC_HOLE was replaced with MULTIPDB_HOLE. The old one contained repetitions of a static frame, the new one the dominant mode from an elastic network model (generated by elNemo server). The new one is a better example for future test cases and also to demonstrate the function of the module --- see eg https://gist.github.com/orbeckst/64c0bd5a037b3e434cc8ee6732030252 * added raseed argument for analysis.hole.HOLE and HOLEtraj classes - sets HOLE RASEED card to initialize the random number generator; this allows reproducible HOLE runs - added tests for HOLE and HOLEtraj that use MULTIPDB_HOLE (and which *rely* on having RASEED --- otherwise each run gives different output) Note that the test will not run on Travis because HOLE is not available. We *could* install it, though: curl -L 'https://www.dropbox.com/s/jukpwlohhi20r17/hole2-NotForProfit-2.2.004-Linux-x86_64.tar.gz?dl=1' -o hole2-NotForProfit-2.2.004-Linux-x86_64.tar.gz cd ~ tar xvf hole2-NotForProfit-2.2.004-Linux-x86_64.tar.gz export PATH=${PATH}:${HOME}/hole2/exe There is also a Mac OS X version: curl -L 'https://www.dropbox.com/s/5mzrsyp48i32je4/hole2-NotForProfit-2.2.004-Darwin-i386.tar.gz?dl=1' -o hole2-NotForProfit-2.2.004-Darwin-i386.tar.gz cd ~ tar xvf hole2-NotForProfit-2.2.004-Darwin-i386.tar.gz export PATH=${PATH}:${HOME}/hole2/exe * HOLE updates: work with axes and changed docstrings to NumPy style - addressed @kain88-de's comment: plot() and plot3D() now properly honor existing axes - converted all doc strings to NumPy - added more docs and examples
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