PR: Gibbs Monte Carlo Examples update + output file generation + Input variable container #51
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1. added NPTMC Volume move example
2. updated NVT-Gibbs Move example for TraPPE CO2
3. Source code modifications
3.1 added input container struct as a buffer storage to convert any form of input to something gRASPA can read (currently works for force field parameters)
3.2 added variables struct as a bucket for all variables used during the simulation
3.3 small fix for tail-correction, now it should be okay to use tail_correction in force_field_mixing_rules.def for all pairs of interactions
3.4 added Keyword "StructureFactor_Multiplier XXX" to allocate more structure factors (multiplies by initial number of structure factors in three dimensions) for Ewald summation, useful for simulations with volume moves, pre-allocate more space to prevent re-allocation during the simulation
…in simulation.input to save output data file (RASPA-2 style) * If there is no such keyword, everything is printed to screen 2. small fix for type conversion (size_t to int) to eliminate compilation error
Add NpT-Gibbs example for TraPPE CO2
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3.1 added input container struct as a buffer storage to convert any form of input to something gRASPA can read (currently works for force field parameters)
3.2 added variables struct as a bucket for all variables used during the simulation
3.3 small fix for tail-correction, now it should be okay to use tail_correction in force_field_mixing_rules.def for all pairs of interactions
3.4 added Keyword "StructureFactor_Multiplier XXX" to allocate more structure factors (multiplies by initial number of structure factors in three dimensions) for Ewald summation, useful for simulations with volume moves, pre-allocate more space to prevent re-allocation during the simulation