@@ -51,10 +51,10 @@ def run():
5151 parser .add_argument (
5252 "--system" ,
5353 type = str ,
54- help = (
55- " Stream file for the perturbable system. This takes precedence over " ,
56- " the reference and perturbed molecule files." ,
57- ) ,
54+ help = """
55+ Stream file for the perturbable system. This takes precedence over
56+ the reference and perturbed molecule files.
57+ """ ,
5858 nargs = 1 ,
5959 required = False ,
6060 )
@@ -78,57 +78,57 @@ def run():
7878 parser .add_argument (
7979 "--mapping" ,
8080 type = str ,
81- help = (
82- " Mapping between atoms in the reference and perturbed molecules. "
83- " If omitted, the mapping will be determined automatically. The mapping "
84- " should be a string representing a dictionary where the keys are the "
85- " indices of the atoms in the reference molecule and the values are "
86- " the indices of the atoms in the perturbed molecule."
87- ) ,
81+ help = """
82+ Mapping between atoms in the reference and perturbed molecules.
83+ If omitted, the mapping will be determined automatically. The mapping
84+ should be a string representing a dictionary where the keys are the
85+ indices of the atoms in the reference molecule and the values are
86+ the indices of the atoms in the perturbed molecule.
87+ """ ,
8888 default = None ,
8989 required = False ,
9090 )
9191
9292 parser .add_argument (
9393 "--k-hard" ,
9494 type = str ,
95- help = (
96- " The force constant to use to when setting angle terms involving ghost "
97- " atoms to 90 degrees to avoid flapping."
98- ) ,
95+ help = """
96+ The force constant to use to when setting angle terms involving ghost
97+ atoms to 90 degrees to avoid flapping.
98+ """ ,
9999 default = "100 kcal/mol/rad**2" ,
100100 required = False ,
101101 )
102102
103103 parser .add_argument (
104104 "--k-soft" ,
105105 type = str ,
106- help = (
107- " The force constant to use when setting angle terms involving ghost atoms "
108- " for non-planar triple junctions."
109- ) ,
106+ help = """
107+ The force constant to use when setting angle terms involving ghost atoms
108+ for non-planar triple junctions.
109+ """ ,
110110 default = "5 kcal/mol/rad**2" ,
111111 required = False ,
112112 )
113113
114114 parser .add_argument (
115115 "--optimise-angles" ,
116116 action = argparse .BooleanOptionalAction ,
117- help = (
118- " Whether to optimise the equilibrium value of the angle terms involving "
119- " ghost atoms for non-planar triple junctions."
120- ) ,
117+ help = """
118+ Whether to optimise the equilibrium value of the angle terms involving
119+ ghost atoms for non-planar triple junctions.
120+ """ ,
121121 default = True ,
122122 required = False ,
123123 )
124124
125125 parser .add_argument (
126126 "--num-optimise" ,
127127 type = int ,
128- help = (
129- " The number of repeats to use when optimising the angle terms involving "
130- " ghost atoms for non-planar triple junctions."
131- ) ,
128+ help = """
129+ The number of repeats to use when optimising the angle terms involving
130+ ghost atoms for non-planar triple junctions.
131+ """ ,
132132 default = 10 ,
133133 required = False ,
134134 )
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