Commit 0bb0410e by eric pellegrini Committed by Remi Perenon

### Implemented the dynamic total structure factor

parent 3c7e2cc1
 ... @@ -138,9 +138,10 @@ class DynamicCoherentStructureFactor(IJob): ... @@ -138,9 +138,10 @@ class DynamicCoherentStructureFactor(IJob): #. x (any): The returned result(s) of run_step #. x (any): The returned result(s) of run_step """ """ for pair in self._elementsPairs: if x is not None: corr = correlation(x[pair[0]],x[pair[1]], average=1) for pair in self._elementsPairs: self._outputData["f(q,t)_%s%s" % pair][index,:] += corr corr = correlation(x[pair[0]],x[pair[1]], average=1) self._outputData["f(q,t)_%s%s" % pair][index,:] += corr def finalize(self): def finalize(self): """ """ ... ...
 ... @@ -132,9 +132,10 @@ class DynamicIncoherentStructureFactor(IJob): ... @@ -132,9 +132,10 @@ class DynamicIncoherentStructureFactor(IJob): #. index (int): The index of the step.\n #. index (int): The index of the step.\n #. x (any): The returned result(s) of run_step #. x (any): The returned result(s) of run_step """ """ for k,v in x.items(): if x is not None: self._outputData["f(q,t)_%s" % k][index,:] += v for k,v in x.items(): self._outputData["f(q,t)_%s" % k][index,:] += v def finalize(self): def finalize(self): """ """ ... ...
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template_dtsf.py 0 → 100755
 #!/usr/bin/python ######################################################## # This is an automatically generated MDANSE run script # ######################################################## from MDANSE import REGISTRY ################################################################ # Job parameters # ################################################################ parameters = {} parameters['atom_selection'] = 'all' parameters['atom_transmutation'] = None parameters['frames'] = (0, 10, 1) parameters['instrument_resolution'] = ('gaussian', {'mu': 0.0, 'sigma': 10.0}) parameters['output_files'] = ('output', ['netcdf']) parameters['q_vectors'] = ('spherical_lattice', {'width': 0.1, 'n_vectors': 50, 'shells': (0.1, 5, 0.1)}) parameters['running_mode'] = ('monoprocessor', 1) parameters['trajectory'] = '/home/pellegrini/git/mdanse/Data/Trajectories/MMTK/waterbox_in_periodic_universe.nc' parameters['weights'] = 'b_coherent' ################################################################ # Setup and run the analysis # ################################################################ dtsf = REGISTRY['job']['dtsf']() dtsf.run(parameters,status=True)
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