schrodinger.trajectory.utils module

schrodinger.trajectory.utils.is_desmond_product_installed()

Check if desmond product is installed or not. We can not view trajectory features if there is no Desmond product.

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
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
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
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
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
schrodinger.trajectory.utils.get_hidden_cms_file_path(proj, eid)

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
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
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
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
schrodinger.trajectory.utils.clone_workspace_selection(st: schrodinger.structure.Structure)

Clones the selection from workspace structure to given structure.

Parameters:st – Structure for which selection needs to be applied.