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 Old trajectory was not storing trajectory directory path in the property, but stores .idx file path. So, we need to do idx trajectory path treatment to know the trajectory directory name.

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.