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Commits on Dec 24, 2012

• Merged latest from sslib

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• Merged latest from spipe

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• Fixed some bugs and tidied up code, still a bit to do

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• Fixed subtle bug in HeterogeneousMapKey destructor that was causing an interator to become invalidated whilst iterating

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• Merged latest from spipe

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Commits on Dec 23, 2012

• Deleted a couple of files, should have gone with last commit

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• Various changes, need to merge with latest from spipe

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• Fixed loop range mistake in comparators test

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• Made changes to make sslib build

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• Small update to sslib

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• Initial version of sslib with new pipelib api support

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Commits on Dec 11, 2012

• Bunch of fixes where typename was missed and other small (and not so small) things

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• Lot of changes to the way readers and writers work, much more unified now. Changed sslib structure format to allow for multiple structures indexed by unique key

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Commits on Dec 8, 2012

• Added first version of sconvert. Small change to sgroup to print spacegroup number using option.

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• Added named properties which allow heterogeneous map key values to be converted to strings and vice versa. Added sslib reader writer which uses a YAML format and allows multiple structures to be s…

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Commits on Dec 5, 2012

• Minor changes

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Commits on Dec 2, 2012

• Fixed optimiser debugger mistake when using preprocessor to disable.

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• Merge branch 'master' of https://github.com/muhrin/STools

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• Added new optimisation setting of max iterations. Slight change to universal distance calculator, need to finish

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• Added debugging to TpsdGeomOptimiser. Added optimisation constraints although I'm not sure these work correctly yet. Still debugging an annoying bug that makes optimising certain system take ages…

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Commits on Dec 1, 2012

• Minor fix to HeterogeneousMapKey

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Commits on Nov 30, 2012

• Added HeterogeneousMapEx with keys that can have data and generalised geometry optimisers to have input parameters, including what to optimise (LATTICE, ATOMS, BOTH)

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Commits on Nov 29, 2012

• Fixed long standing bug in io methods for getting relative paths

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• Upped precision in res output files

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• Fixed problem with Structure properties cause by not using extern linkage that was causing multiple instances to be used (one in each translation unit)

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• Fixed a lot of errors caused by not using structure properties as part of the Structure class

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• Extracting space group determination to separate file

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Commits on Nov 21, 2012

• Added LoadSeeStructures test and set up test system

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• Initial work on seed structures block

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Commits on Nov 19, 2012

• Doh! Forgot to tell HeterogeneousMap keys that they had been inserted into the map when copy constucting

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• ...and added default constructor to HeterogeneousMap

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• Added copy constructor to HeterogeneousMap - needed one to make copying Structures work

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• Fixed nasty memory leak in Structure.cpp. Probably still need to guard it better but it's hard to work with multi-dim dynamic array without a bare pointer

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• Fixed bug with scaling of structures for comparison in SortedDistanceComparator

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• Added scale method to Structure to scale the whole thing by some factor

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