Coverage for biobb_analysis/ambertools/cpptraj_average.py: 94%
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« prev ^ index » next coverage.py v7.14.1, created at 2026-06-02 08:53 +0000
1#!/usr/bin/env python3
3"""Module containing the Cpptraj Average class and the command line interface."""
5from typing import Optional
6from pathlib import PurePath
7from biobb_common.generic.biobb_object import BiobbObject
8from biobb_common.tools.file_utils import launchlogger
9from biobb_analysis.ambertools.common import get_default_value, check_top_path, check_traj_path, check_out_path, get_binary_path, get_in_parameters, setup_structure, get_negative_mask, get_out_parameters
12class CpptrajAverage(BiobbObject):
13 """
14 | biobb_analysis CpptrajAverage
15 | Wrapper of the Ambertools Cpptraj module for calculating a structure average of a given cpptraj compatible trajectory.
16 | Cpptraj (the successor to ptraj) is the main program in Ambertools for processing coordinate trajectories and data files. The parameter names and defaults are the same as the ones in the official `Cpptraj manual <https://raw.githubusercontent.com/Amber-MD/cpptraj/master/doc/CpptrajManual.pdf>`_.
18 Args:
19 input_top_path (str): Path to the input structure or topology file. File type: input. `Sample file <https://github.com/bioexcel/biobb_analysis/raw/master/biobb_analysis/test/data/ambertools/cpptraj.parm.top>`_. Accepted formats: top (edam:format_3881), pdb (edam:format_1476), prmtop (edam:format_3881), parmtop (edam:format_3881), zip (edam:format_3987).
20 input_traj_path (str): Path to the input trajectory to be processed. File type: input. `Sample file <https://github.com/bioexcel/biobb_analysis/raw/master/biobb_analysis/test/data/ambertools/cpptraj.traj.dcd>`_. Accepted formats: mdcrd (edam:format_3878), crd (edam:format_3878), cdf (edam:format_3650), netcdf (edam:format_3650), nc (edam:format_3650), restart (edam:format_3886), ncrestart (edam:format_3886), restartnc (edam:format_3886), dcd (edam:format_3878), charmm (edam:format_3887), cor (edam:format_2033), pdb (edam:format_1476), mol2 (edam:format_3816), trr (edam:format_3910), gro (edam:format_2033), binpos (edam:format_3885), xtc (edam:format_3875), cif (edam:format_1477), arc (edam:format_2333), sqm (edam:format_2033), sdf (edam:format_3814), conflib (edam:format_2033).
21 output_cpptraj_path (str): Path to the output processed structure. File type: output. `Sample file <https://github.com/bioexcel/biobb_analysis/raw/master/biobb_analysis/test/reference/ambertools/ref_cpptraj.average.pdb>`_. Accepted formats: mdcrd (edam:format_3878), crd (edam:format_3878), netcdf (edam:format_3650), nc (edam:format_3650), rst7 (edam:format_3886), ncrst (edam:format_2033), dcd (edam:format_3878), pdb (edam:format_1476), mol2 (edam:format_3816), binpos (edam:format_3885), trr (edam:format_3910), xtc (edam:format_3875), sqm (edam:format_2033).
22 properties (dic - Python dictionary object containing the tool parameters, not input/output files):
23 * **start** (*int*) - (1) [1~100000|1] Starting frame for slicing.
24 * **end** (*int*) - (-1) [-1~100000|1] Ending frame for slicing.
25 * **steps** (*int*) - (1) [1~100000|1] Step for slicing.
26 * **mask** (*str*) - ("all-atoms") Mask definition. Values: c-alpha (All c-alpha atoms; protein only), backbone (Backbone atoms), all-atoms (All system atoms), heavy-atoms (System heavy atoms; not hydrogen), side-chain (All not backbone atoms), solute (All system atoms except solvent atoms), ions (All ion molecules), solvent (All solvent atoms), AnyAmberFromatMask (Amber atom selection syntax like `@*`).
27 * **format** (*str*) - ("netcdf") Output trajectory format. Values: crd (AMBER trajectory format), cdf (Format used by netCDF software library for writing and reading chromatography-MS data files), netcdf (Format used by netCDF software library for writing and reading chromatography-MS data files), nc (Format used by netCDF software library for writing and reading chromatography-MS data files), restart (AMBER coordinate/restart file with 6 coordinates per line), ncrestart (AMBER coordinate/restart file with 6 coordinates per line), restartnc (AMBER coordinate/restart file with 6 coordinates per line), dcd (AMBER trajectory format), charmm (Format of CHARMM Residue Topology Files (RTF)), cor (Charmm COR), pdb (Protein Data Bank format), mol2 (Complete and portable representation of a SYBYL molecule), trr (Trajectory of a simulation experiment used by GROMACS), gro (GROMACS structure), binpos (Translation of the ASCII atom coordinate format to binary code), xtc (Portable binary format for trajectories produced by GROMACS package), cif (Entry format of PDB database in mmCIF format), arc (Tinker ARC), sqm (SQM Input), sdf (One of a family of chemical-data file formats developed by MDL Information Systems), conflib (LMOD Conflib).
28 * **binary_path** (*str*) - ("cpptraj") Path to the cpptraj executable binary.
29 * **remove_tmp** (*bool*) - (True) [WF property] Remove temporal files.
30 * **restart** (*bool*) - (False) [WF property] Do not execute if output files exist.
31 * **sandbox_path** (*str*) - ("./") [WF property] Parent path to the sandbox directory.
32 * **container_path** (*str*) - (None) Container path definition.
33 * **container_image** (*str*) - ('afandiadib/ambertools:serial') Container image definition.
34 * **container_volume_path** (*str*) - ('/tmp') Container volume path definition.
35 * **container_working_dir** (*str*) - (None) Container working directory definition.
36 * **container_user_id** (*str*) - (None) Container user_id definition.
37 * **container_shell_path** (*str*) - ('/bin/bash') Path to default shell inside the container.
39 Examples:
40 This is a use example of how to use the building block from Python::
42 from biobb_analysis.ambertools.cpptraj_average import cpptraj_average
43 prop = {
44 'start': 1,
45 'end': -1,
46 'steps': 1,
47 'mask': 'c-alpha',
48 'format': 'pdb'
49 }
50 cpptraj_average(input_top_path='/path/to/myTopology.top',
51 input_traj_path='/path/to/myTrajectory.dcd',
52 output_cpptraj_path='/path/to/newStructure.pdb',
53 properties=prop)
55 Info:
56 * wrapped_software:
57 * name: Ambertools Cpptraj
58 * version: >=22.5
59 * license: GNU
60 * ontology:
61 * name: EDAM
62 * schema: http://edamontology.org/EDAM.owl
64 """
66 def __init__(self, input_top_path, input_traj_path, output_cpptraj_path,
67 properties=None, **kwargs) -> None:
68 properties = properties or {}
70 # Call parent class constructor
71 super().__init__(properties)
72 self.locals_var_dict = locals().copy()
74 # Input/Output files
75 self.io_dict = {
76 "in": {"input_top_path": input_top_path, "input_traj_path": input_traj_path},
77 "out": {"output_cpptraj_path": output_cpptraj_path}
78 }
80 # Properties specific for BB
81 self.instructions_file = get_default_value('instructions_file')
82 self.start = properties.get('start', 1)
83 self.end = properties.get('end', -1)
84 self.steps = properties.get('steps', 1)
85 self.mask = properties.get('mask', 'all-atoms')
86 self.format = properties.get('format', 'netcdf')
87 self.properties = properties
88 self.binary_path = get_binary_path(properties, 'binary_path')
90 # Check the properties
91 self.check_init(properties)
93 def check_data_params(self, out_log, err_log):
94 """ Checks all the input/output paths and parameters """
95 self.io_dict["in"]["input_top_path"], self.input_top_path_orig = check_top_path(self.io_dict["in"]["input_top_path"], out_log, self.__class__.__name__)
96 self.io_dict["in"]["input_traj_path"] = check_traj_path(self.io_dict["in"]["input_traj_path"], out_log, self.__class__.__name__)
97 self.io_dict["out"]["output_cpptraj_path"] = check_out_path(self.io_dict["out"]["output_cpptraj_path"], out_log, self.__class__.__name__)
98 self.in_parameters = {'start': self.start, 'end': self.end, 'step': self.steps, 'mask': self.mask}
99 self.out_parameters = {'format': self.format}
101 def create_instructions_file(self, container_io_dict, out_log, err_log):
102 """Creates an input file using the properties file settings"""
103 instructions_list = []
104 # Different path if container execution or not
105 if self.container_path:
106 self.instructions_file = str(PurePath(self.stage_io_dict['unique_dir']).joinpath("cpptraj.in"))
107 self.instructions_file_path = str(PurePath(self.container_volume_path).joinpath("cpptraj.in"))
108 else:
109 self.instructions_file = self.create_tmp_file(self.instructions_file)
110 self.instructions_file_path = self.instructions_file
112 # parm
113 instructions_list.append('parm ' + container_io_dict["in"]["input_top_path"])
115 # trajin
116 in_params = get_in_parameters(self.in_parameters, out_log)
117 instructions_list.append('trajin ' + container_io_dict["in"]["input_traj_path"] + ' ' + in_params)
119 # Set up
120 instructions_list += setup_structure(self)
122 # mask
123 mask = self.in_parameters.get('mask', '')
124 if mask:
125 strip_mask = get_negative_mask(mask, out_log)
126 instructions_list.append('strip ' + strip_mask)
128 # output
129 out_params = get_out_parameters(self.out_parameters, out_log)
130 instructions_list.append('average ' + container_io_dict["out"]["output_cpptraj_path"] + ' ' + out_params)
132 # Create .in file
133 with open(self.instructions_file, 'w') as mdp:
134 for line in instructions_list:
135 mdp.write(line.strip() + '\n')
137 return self.instructions_file_path
139 @launchlogger
140 def launch(self) -> int:
141 """Execute the :class:`CpptrajAverage <ambertools.cpptraj_average.CpptrajAverage>` object."""
143 # Check input/output paths and parameters
144 self.check_data_params(self.out_log, self.err_log)
146 # Setup Biobb
147 if self.check_restart():
148 return 0
149 self.stage_files()
151 # Create instructions file
152 self.create_instructions_file(self.stage_io_dict, self.out_log, self.err_log)
154 # Create cmd and launch execution
155 self.cmd = [self.binary_path, '-i', self.instructions_file_path]
157 # Run Biobb block
158 self.run_biobb()
159 # Copy files to host
160 self.copy_to_host()
161 # Remove temporary folder(s)
162 self.remove_tmp_files()
163 self.check_arguments(output_files_created=True, raise_exception=False)
165 return self.return_code
168def cpptraj_average(input_top_path: str,
169 input_traj_path: str,
170 output_cpptraj_path: str,
171 properties: Optional[dict] = None,
172 **kwargs) -> int:
173 """Create the :class:`CpptrajAverage <ambertools.cpptraj_average.CpptrajAverage>` class and
174 execute the :meth:`launch() <ambertools.cpptraj_average.CpptrajAverage.launch>` method."""
175 return CpptrajAverage(**dict(locals())).launch()
178cpptraj_average.__doc__ = CpptrajAverage.__doc__
179main = CpptrajAverage.get_main(cpptraj_average, "Calculates a structure average of a given cpptraj compatible trajectory.")
181if __name__ == '__main__':
182 main()