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LeMonADE-project / LeMonADE

Library for Monte Carlo Simulation applying the Bond Fluctuation Model
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Add FeatureFixedMonomersInDirection #46

Open Bondoki opened 8 years ago

Bondoki commented 8 years ago

We already implemented FeatureFixedMonomers to avoid the movement of monomers in space. In some physics problems (stress-strain experiments) the movement should only be restricted in a certain direction dr = dx, dy and dz or in certain plane keeping only one coordinate fixed. As for the FeatureFixedMonomers the file command should be:

#!fixed_monomers idxStartA-idxEndA:0 #movable idxStartB-idxEndB:1 #fixed

extended to:

#!fixed_monomers_in_direction idxStartA-idxEndA:0 #movable idxStartB-idxEndB:x #fixed only in x-coordinate, y and z are free idxStartB-idxEndB:y #fixed only in y-coordinate, x and z are free idxStartB-idxEndB:z #fixed only in z-coordinate, x and y are free idxStartB-idxEndB:xy #fixed both in xy-coordinate, z is free idxStartB-idxEndB:xz #fixed both in xz-coordinate, y is free idxStartB-idxEndB:yz #fixed both in yz-coordinate, x is free idxStartB-idxEndB:xyz #fixed all in xyz-coordinate, same as fixed_monomers

MartinWenge commented 5 years ago

We may just rewrite FeatureFixedMonomers to provide these functionalities as well?