Coverage for biobb_analysis/gromacs/gmx_energy.py: 94%

1#!/usr/bin/env python3 

2 

3"""Module containing the GMX Energy class and the command line interface.""" 

4 

5from pathlib import PurePath 

6from typing import Optional 

7from biobb_common.generic.biobb_object import BiobbObject 

8from biobb_common.tools.file_utils import launchlogger 

9 

10from biobb_analysis.gromacs.common import ( 

11 _from_string_to_list, 

12 check_energy_path, 

13 check_out_xvg_path, 

14 get_binary_path, 

15 get_default_value, 

16 get_terms, 

17 get_xvg, 

18) 

19 

20 

21class GMXEnergy(BiobbObject): 

22 """ 

23 | biobb_analysis GMXEnergy 

24 | Wrapper of the GROMACS energy module for extracting energy components from a given GROMACS energy file. 

25 | `GROMACS energy <http://manual.gromacs.org/current/onlinehelp/gmx-energy.html>`_ extracts energy components from an energy file. The user is prompted to interactively select the desired energy terms. 

26 

27 Args: 

28 input_energy_path (str): Path to the input EDR file. File type: input. `Sample file <https://github.com/bioexcel/biobb_analysis/raw/master/biobb_analysis/test/data/gromacs/energy.edr>`_. Accepted formats: edr (edam:format_2330). 

29 output_xvg_path (str): Path to the XVG output file. File type: output. `Sample file <https://github.com/bioexcel/biobb_analysis/raw/master/biobb_analysis/test/reference/gromacs/ref_energy.xvg>`_. Accepted formats: xvg (edam:format_2030). 

30 properties (dic - Python dictionary object containing the tool parameters, not input/output files): 

31 * **xvg** (*str*) - ("none") XVG plot formatting. Values: xmgrace, xmgr, none. 

32 * **terms** (*list*) - (["Potential"]) Energy terms. Values: Angle, Proper-Dih., Improper-Dih., LJ-14, Coulomb-14, LJ-\(SR\), Coulomb-\(SR\), Coul.-recip., Position-Rest., Potential, Kinetic-En., Total-Energy, Temperature, Pressure, Constr.-rmsd, Box-X, Box-Y, Box-Z, Volume, Density, pV, Enthalpy, Vir-XX, Vir-XY, Vir-XZ, Vir-YX, Vir-YY, Vir-YZ, Vir-ZX, Vir-ZY, Vir-ZZ, Pres-XX, Pres-XY, Pres-XZ, Pres-YX, Pres-YY, Pres-YZ, Pres-ZX, Pres-ZY, Pres-ZZ, #Surf*SurfTen, Box-Vel-XX, Box-Vel-YY, Box-Vel-ZZ, Mu-X, Mu-Y, Mu-Z, T-Protein, T-non-Protein, Lamb-Protein, Lamb-non-Protein. 

33 * **binary_path** (*str*) - ("gmx") Path to the GROMACS executable binary. 

34 * **remove_tmp** (*bool*) - (True) [WF property] Remove temporal files. 

35 * **restart** (*bool*) - (False) [WF property] Do not execute if output files exist. 

36 * **sandbox_path** (*str*) - ("./") [WF property] Parent path to the sandbox directory. 

37 * **container_path** (*str*) - (None) Container path definition. 

38 * **container_image** (*str*) - ('gromacs/gromacs:2022.2') Container image definition. 

39 * **container_volume_path** (*str*) - ('/tmp') Container volume path definition. 

40 * **container_working_dir** (*str*) - (None) Container working directory definition. 

41 * **container_user_id** (*str*) - (None) Container user_id definition. 

42 * **container_shell_path** (*str*) - ('/bin/bash') Path to default shell inside the container. 

43 

44 Examples: 

45 This is a use example of how to use the building block from Python:: 

46 

47 from biobb_analysis.gromacs.gmx_energy import gmx_energy 

48 prop = { 

49 'xvg': 'xmgr', 

50 'terms': ['Potential', 'Pressure'] 

51 } 

52 gmx_energy(input_energy_path='/path/to/myEnergyFile.edr', 

53 output_xvg_path='/path/to/newXVG.xvg', 

54 properties=prop) 

55 

56 Info: 

57 * wrapped_software: 

58 * name: GROMACS energy 

59 * version: >=2024.5 

60 * license: LGPL 2.1 

61 * ontology: 

62 * name: EDAM 

63 * schema: http://edamontology.org/EDAM.owl 

64 

65 """ 

66 

67 def __init__( 

68 self, input_energy_path, output_xvg_path, properties=None, **kwargs 

69 ) -> None: 

70 properties = properties or {} 

71 

72 # Call parent class constructor 

73 super().__init__(properties) 

74 self.locals_var_dict = locals().copy() 

75 

76 # Input/Output files 

77 self.io_dict = { 

78 "in": {"input_energy_path": input_energy_path}, 

79 "out": {"output_xvg_path": output_xvg_path}, 

80 } 

81 

82 # Properties specific for BB 

83 self.xvg = properties.get("xvg", "none") 

84 self.terms = _from_string_to_list(properties.get("terms", ["Potential"])) 

85 self.instructions_file = get_default_value("instructions_file") 

86 self.properties = properties 

87 

88 # Properties common in all GROMACS BB 

89 self.binary_path = get_binary_path(properties, "binary_path") 

90 

91 # Check the properties 

92 self.check_init(properties) 

93 

94 def check_data_params(self, out_log, err_log): 

95 """Checks all the input/output paths and parameters""" 

96 self.io_dict["in"]["input_energy_path"] = check_energy_path( 

97 self.io_dict["in"]["input_energy_path"], out_log, self.__class__.__name__ 

98 ) 

99 self.io_dict["out"]["output_xvg_path"] = check_out_xvg_path( 

100 self.io_dict["out"]["output_xvg_path"], out_log, self.__class__.__name__ 

101 ) 

102 self.xvg = get_xvg(self.properties, out_log, self.__class__.__name__) 

103 self.terms = get_terms(self.properties, out_log, self.__class__.__name__) 

104 

105 def create_instructions_file(self): 

106 """Creates an input file using the properties file settings""" 

107 instructions_list = [] 

108 # Different path if container execution or not 

109 if self.container_path: 

110 self.instructions_file = str(PurePath(self.container_volume_path).joinpath(self.instructions_file)) 

111 else: 

112 self.instructions_file = self.create_tmp_file(self.instructions_file) 

113 

114 for t in self.terms: 

115 instructions_list.append(t) 

116 

117 # create instructions file 

118 with open(self.instructions_file, "w") as mdp: 

119 for line in instructions_list: 

120 mdp.write(line.strip() + "\n") 

121 

122 return self.instructions_file 

123 

124 @launchlogger 

125 def launch(self) -> int: 

126 """Execute the :class:`GMXEnergy <gromacs.gmx_energy.GMXEnergy>` object.""" 

127 

128 # check input/output paths and parameters 

129 self.check_data_params(self.out_log, self.err_log) 

130 

131 # Setup Biobb 

132 if self.check_restart(): 

133 return 0 

134 self.stage_files() 

135 

136 # create instructions file 

137 self.create_instructions_file() 

138 

139 self.cmd = [ 

140 self.binary_path, 

141 "energy", 

142 "-f", 

143 self.stage_io_dict["in"]["input_energy_path"], 

144 "-o", 

145 self.stage_io_dict["out"]["output_xvg_path"], 

146 "-xvg", 

147 self.xvg, 

148 "<", 

149 self.instructions_file, 

150 ] 

151 

152 # Run Biobb block 

153 self.run_biobb() 

154 # Copy files to host 

155 self.copy_to_host() 

156 self.remove_tmp_files() 

157 self.check_arguments(output_files_created=True, raise_exception=False) 

158 

159 return self.return_code 

160 

161 

162def gmx_energy( 

163 input_energy_path: str, 

164 output_xvg_path: str, 

165 properties: Optional[dict] = None, 

166 **kwargs, 

167) -> int: 

168 """Execute the :class:`GMXEnergy <gromacs.gmx_energy.GMXEnergy>` class and 

169 execute the :meth:`launch() <gromacs.gmx_energy.GMXEnergy.launch>` method.""" 

170 return GMXEnergy(**dict(locals())).launch() 

171 

172 

173gmx_energy.__doc__ = GMXEnergy.__doc__ 

174main = GMXEnergy.get_main(gmx_energy, "Extracts energy components from a given GROMACS energy file.") 

175 

176if __name__ == "__main__": 

177 main()