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)