schrodinger.application.desmond.stage.app.watermap module¶

class schrodinger.application.desmond.stage.app.watermap.WaterMapCluster(*arg, **kwarg)¶

Bases: schrodinger.application.desmond.cmj.StageBase

NAME = 'watermap_cluster'¶

PARAM = <schrodinger.utils.sea.sea.Map object>¶

__init__(*arg, **kwarg)¶

crunch()¶

class schrodinger.application.desmond.stage.app.watermap.WaterMapAnaJob(output_file, cluster_file, ligand_file, protein_file, water_file, input_cms, input_trj, do_not_return_trajectory, cavity, cavity_cns, hbond_stat, ene, ligand_distance=10.0, sampling_freq=50, hs_radius=1.0, *arg, **kwarg)¶

Bases: schrodinger.application.desmond.cmj.Job

__init__(output_file, cluster_file, ligand_file, protein_file, water_file, input_cms, input_trj, do_not_return_trajectory, cavity, cavity_cns, hbond_stat, ene, ligand_distance=10.0, sampling_freq=50, hs_radius=1.0, *arg, **kwarg)¶

run()¶

read_cluster_file()¶

get_translation_vector()¶

average_cavity()¶

average_cavity_cns()¶

average_hbond()¶

average_energy()¶

transform_watermap()¶

write_watermap()¶

decorate_watermap()¶

calculateAverageDipole()¶

calculateWaterMapDensity()¶

transformWaterMapTrajectory()¶

writeHSWater()¶

writeFrameWater()¶

writeGridData()¶

class schrodinger.application.desmond.stage.app.watermap.WaterMapPostAnalysis(*arg, **kwarg)¶

Bases: schrodinger.application.desmond.cmj.StageBase

NAME = 'watermap_post_analysis'¶

CMD = '/scr/buildbot/savedbuilds/2024-3/NB/build-133/run'¶

PARAM = <schrodinger.utils.sea.sea.Map object>¶

__init__(*arg, **kwarg)¶

crunch()¶

hook_captured_successful_job(job)¶