schrodinger.trajectory.utils module¶
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schrodinger.trajectory.utils.
get_trajectory_path
(proj, eid)¶ Return trajectory file path if any, or None
Param: proj: Project on which to operate. Type: proj: Project Param: eid: Entry id associated with the given project. Type: eid: int or str
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schrodinger.trajectory.utils.
has_trajectory
(proj, eid)¶ Whether the entry with given entry id has a trajectory associated with it
Param: proj: Project on which to operate. Type: proj: Project Param: eid: Entry id associated with the given project. Type: eid: int or str
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schrodinger.trajectory.utils.
has_desmond_trajectory
(proj, eid)¶ Whether the entry with given entry id has desmond trajectory
Param: proj: Project on which to operate. Type: proj: Project Param: eid: Entry id associated with the given project. Type: eid: int or str
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schrodinger.trajectory.utils.
has_materials_trajectory
(proj, eid)¶ Whether the entry with given entry id has materials trajectory
Param: proj: Project on which to operate. Type: proj: Project Param: eid: Entry id associated with the given project. Type: eid: int or str
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schrodinger.trajectory.utils.
get_cms_file_path
(proj, eid)¶ Return trajectory file path if there is any, or None
Param: proj: Project on which to operate. Type: proj: Project Param: eid: Entry id associated with the given project. Type: eid: int or str
Return trajectory hidden cms file path, or None
Param: proj: Project on which to operate. Type: proj: Project Param: eid: Entry id associated with the given project. Type: eid: int or str
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schrodinger.trajectory.utils.
get_unique_cms_file_name
(directory_path, base_name)¶ Gets unique cms file name in the given directory for the given base name. It will prefix an increasing number in case the file already exists.
Param: directory_path: Directory path in which unique cms file name is requested. :type: directory_path: str
Param: base_name: Base name for the unique cms file name. Type: base_name: str
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schrodinger.trajectory.utils.
generate_cms_file_from_entry
(proj, eid)¶ Generates cms file from entry and sets the generated cms file path to entry’s s_m_hidden_generated_cms_file property.
Param: proj: Project on which to operate. Type: proj: Project Param: eid: Entry id associated with the given project. Type: eid: int or str
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schrodinger.trajectory.utils.
set_trajectory_path
(eid: Union[str, int], path: str)¶ Update the s_chorus_trajectory_file property.
Parameters: - eid – The entry id being checked.
- path – The new s_chorus_trajectory_file value to set