wepy.reporter.receptor.dashboard module

class wepy.reporter.receptor.dashboard.ReceptorBCDashboardSection(**kwargs)

Bases: wepy.reporter.dashboard.BCDashboardSection

BC_SECTION_TEMPLATE = '\n\nBoundary Condition: {{ name }}\n\nTotal Number of Dynamics segments: {{ total_n_walker_segments }}\n\nTotal Number of Warps: {{ total_crossings }}\n\nCumulative Boundary Crossed Weight: {{ total_unbound_weight }}\n\nRate (1/τ): {{ rate }}\n\nParameters:\n\n{{ parameters }}\n\n\n** Warping Log\n\n{{ warping_log }}\n\n'

gen_fields(**kwargs)

WARP_RECORD_COLNAMES = ('cycle_idx', 'walker_idx', 'weight', 'target_idx', 'discontinuous')

gen_bc_section(**kwargs)

update_values(**kwargs)

class wepy.reporter.receptor.dashboard.UnbindingBCDashboardSection(bc=None, cutoff_distance=None, **kwargs)

Bases: wepy.reporter.receptor.dashboard.ReceptorBCDashboardSection

RECEPTOR_PARAMETERS = '\nCutoff Distance: {{ cutoff_distance }}\n'

gen_fields(**kwargs)

BC_SECTION_TEMPLATE = '\n\nBoundary Condition: {{ name }}\n\nTotal Number of Dynamics segments: {{ total_n_walker_segments }}\n\nTotal Number of Warps: {{ total_crossings }}\n\nCumulative Boundary Crossed Weight: {{ total_unbound_weight }}\n\nRate (1/τ): {{ rate }}\n\nParameters:\n\n{{ parameters }}\n\n\n** Warping Log\n\n{{ warping_log }}\n\n'

WARP_RECORD_COLNAMES = ('cycle_idx', 'walker_idx', 'weight', 'target_idx', 'discontinuous')

gen_bc_section(**kwargs)

update_values(**kwargs)

class wepy.reporter.receptor.dashboard.RebindingBCDashboardSection(bc=None, cutoff_rmsd=None, **kwargs)

Bases: wepy.reporter.receptor.dashboard.ReceptorBCDashboardSection

RECEPTOR_PARAMETERS = '\nCutoff RMSD: {{ cutoff_rmsd }}\n'

BC_SECTION_TEMPLATE = '\n\nBoundary Condition: {{ name }}\n\nTotal Number of Dynamics segments: {{ total_n_walker_segments }}\n\nTotal Number of Warps: {{ total_crossings }}\n\nCumulative Boundary Crossed Weight: {{ total_unbound_weight }}\n\nRate (1/τ): {{ rate }}\n\nParameters:\n\n{{ parameters }}\n\n\n** Warping Log\n\n{{ warping_log }}\n\n'

WARP_RECORD_COLNAMES = ('cycle_idx', 'walker_idx', 'weight', 'target_idx', 'discontinuous')

gen_bc_section(**kwargs)

update_values(**kwargs)

gen_fields(**kwargs)