Rewrite TPR file with updated parameters #195
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Allow setting of parameters in SimulationParameters objects. Allow SimulationParameters objects to be used as input for gmx.core.write_tpr()
Fixes kassonlab#86 gmx.fileio.read_tpr() and gmx.fileio.write_tpr_file() work as standalone tools to read, manipulate, and rewrite a TPR file. We defer several enhancements to other issues, including: * use in work graphs (see kassonlab#85) * integration with checkpoint data (see kassonlab#71) * several missing parameters that should be added to tprfile.cpp (kassonlab#192) See kassonlab#187 for more discussion.
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Fixes #86
Use TPR-backed SimulationParameters to allow writing a copy of a TPR file with updated parameters.