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1 import sys |
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2 import os |
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3 from tempfile import NamedTemporaryFile |
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4 |
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5 import config |
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6 from graph import Graph |
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7 from Bio.PDB import Superimposer |
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8 from fasta import save_fasta |
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9 import data.codes |
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10 |
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11 class MonomerType(object): |
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12 """Class of monomer types. |
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13 |
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14 Each MonomerType object represents a known monomer type, e.g. Valine, |
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15 and is referenced to by each instance of monomer in a given sequence. |
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16 |
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17 - `name`: full name of monomer type |
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18 - `code1`: one-letter code |
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19 - `code3`: three-letter code |
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20 - `is_modified`: either of True or False |
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21 |
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22 class atributes: |
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23 |
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24 - `by_code1`: a mapping from one-letter code to MonomerType object |
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25 - `by_code3`: a mapping from three-letter code to MonomerType object |
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26 - `by_name`: a mapping from monomer name to MonomerType object |
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27 - `instance_type`: class of Monomer objects to use when creating new |
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28 objects; this must be redefined in descendent classes |
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29 |
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30 All of the class attributes MUST be redefined when subclassing. |
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31 """ |
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32 |
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33 by_code1 = {} |
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34 by_code3 = {} |
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35 by_name = {} |
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36 instance_type = None |
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37 |
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38 def __init__(self, name="", code1="", code3="", is_modified=False): |
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39 self.name = name.capitalize() |
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40 self.code1 = code1.upper() |
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41 self.code3 = code3.upper() |
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42 self.is_modified = bool(is_modified) |
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43 if not is_modified: |
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44 self.by_code1[self.code1] = self |
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45 self.by_code3[code3] = self |
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46 self.by_name[name] = self |
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47 # We duplicate distinguished long names into MonomerType itself, |
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48 # so that we can use MonomerType.from_code3 to create the relevant |
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49 # type of monomer. |
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50 MonomerType.by_code3[code3] = self |
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51 MonomerType.by_name[name] = self |
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52 |
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53 @classmethod |
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54 def _initialize(cls, type_letter, codes=data.codes.codes): |
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55 """Create all relevant instances of MonomerType. |
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56 |
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57 `type_letter` is either of: |
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58 |
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59 - 'p' for protein |
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60 - 'd' for DNA |
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61 - 'r' for RNA |
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62 |
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63 `codes` is a table of monomer codes |
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64 """ |
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65 for type, code1, is_modified, code3, name in codes: |
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66 if type == type_letter: |
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67 cls(name, code1, code3, is_modified) |
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68 |
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69 @classmethod |
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70 def from_code1(cls, code1): |
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71 """Return monomer type by one-letter code.""" |
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72 return cls.by_code1[code1.upper()] |
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73 |
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74 @classmethod |
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75 def from_code3(cls, code3): |
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76 """Return monomer type by three-letter code.""" |
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77 return cls.by_code3[code3.upper()] |
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78 |
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79 @classmethod |
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80 def from_name(cls, name): |
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81 """Return monomer type by name.""" |
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82 return cls.by_name[name.capitalize()] |
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83 |
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84 def instance(self): |
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85 """Create a new monomer of given type.""" |
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86 return self.instance_type(self) |
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87 |
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88 def __eq__(self, other): |
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89 if hasattr(other, "type"): |
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90 return self is other.type |
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91 return self is other |
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92 |
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93 class Monomer(object): |
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94 """Monomer object. |
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95 |
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96 attributes: |
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97 |
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98 - `type`: type of monomer (a MonomerType object) |
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99 |
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100 class attribute `monomer_type` is MonomerType or either of it's subclasses, |
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101 it is used when creating new monomers. It MUST be redefined when subclassing Monomer. |
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102 """ |
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103 monomer_type = MonomerType |
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104 |
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105 def __init__(self, type): |
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106 self.type = type |
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107 |
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108 @classmethod |
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109 def from_code1(cls, code1): |
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110 return cls(cls.monomer_type.by_code1[code1.upper()]) |
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111 |
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112 @classmethod |
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113 def from_code3(cls, code3): |
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114 return cls(cls.monomer_type.by_code3[code3.upper()]) |
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115 |
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116 @classmethod |
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117 def from_name(cls, name): |
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118 return cls(cls.monomer_type.by_name[name.capitalize()]) |
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119 |
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120 def __eq__(self, other): |
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121 if hasattr(other, "type"): |
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122 return self.type is other.type |
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123 return self.type is other |
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124 |
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125 class Sequence(list): |
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126 """ Sequence of Monomers |
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127 |
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128 list of monomer objects |
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129 |
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130 Mandatory data: |
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131 * name -- str with the name of sequence |
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132 * description -- str with description of the sequence |
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133 """ |
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134 pass |
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135 |
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136 class Alignment(dict): |
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137 """ Alignment |
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138 |
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139 {<Sequence object>:[<Monomer object>,None,<Monomer object>]} |
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140 keys are the Sequence objects, values are the lists, which |
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141 contain monomers of those sequences or None for gaps in the |
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142 corresponding sequence of alignment |
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143 """ |
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144 # _sequences -- list of Sequence objects. Sequences don't contain gaps |
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145 # - see sequence.py module |
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146 |
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147 def __init__(self, *args): |
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148 """overloaded constructor |
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149 |
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150 Alignment() -> new empty Alignment |
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151 Alignment(sequences, body) -> new Alignment with sequences and |
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152 body initialized from arguments |
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153 Alignment(fasta_file) -> new Alignment, read body and sequences |
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154 from fasta file |
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155 |
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156 """ |
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157 if len(args)>1:#overloaded constructor |
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158 self.sequences=args[0] |
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159 self.body=args[1] |
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160 elif len(args)==0: |
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161 self.sequences=[] |
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162 self.body={} |
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163 else: |
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164 self.sequences, self.body = Alignment.from_fasta(args[0]) |
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165 |
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166 def length(self): |
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167 """ Returns width, ie length of each sequence with gaps """ |
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168 return max([len(line) for line in self.body.values()]) |
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169 |
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170 def height(self): |
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171 """ The number of sequences in alignment (it's thickness). """ |
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172 return len(self.body) |
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173 |
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174 def identity(self): |
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175 """ Calculate the identity of alignment positions for colouring. |
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176 |
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177 For every (row, column) in alignment the percentage of the exactly |
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178 same residue in the same column in the alignment is calculated. |
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179 The data structure is just like the Alignment.body, but istead of |
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180 monomers it contains float percentages. |
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181 """ |
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182 # Oh, God, that's awful! Absolutely not understandable. |
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183 # First, calculate percentages of amino acids in every column |
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184 contribution = 1.0 / len(self.sequences) |
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185 all_columns = [] |
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186 for position in range(len(self)): |
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187 column_percentage = {} |
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188 for seq in self.body: |
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189 if self.body[seq][position] is not None: |
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190 aa = self.body[seq][position].code |
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191 else: |
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192 aa = None |
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193 if aa in allpy.data.amino_acids: |
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194 if aa in column_percentage.keys(): |
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195 column_percentage[aa] += contribution |
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196 else: |
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197 column_percentage[aa] = contribution |
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198 all_columns.append(column_percentage) |
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199 # Second, map these percentages onto the alignment |
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200 self.identity_percentages = {} |
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201 for seq in self.sequences: |
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202 self.identity_percentages[seq] = [] |
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203 for seq in self.identity_percentages: |
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204 line = self.identity_percentages[seq] |
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205 for position in range(len(self)): |
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206 if self.body[seq][position] is not None: |
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207 aa = self.body[seq][position].code |
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208 else: |
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209 aa = None |
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210 line.append(all_columns[position].get(aa)) |
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211 return self.identity_percentages |
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212 |
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213 @staticmethod |
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214 def from_fasta(file, monomer_kind=AminoAcidType): |
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215 """ Import data from fasta file |
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216 |
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217 monomer_kind is class, inherited from MonomerType |
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218 |
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219 >>> import alignment |
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220 >>> sequences,body=alignment.Alignment.from_fasta(open("test.fasta")) |
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221 """ |
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222 import re |
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223 |
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224 sequences = [] |
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225 body = {} |
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226 |
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227 raw_sequences = file.read().split(">") |
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228 if len(raw_sequences) <= 1: |
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229 raise Exception("Wrong format of fasta-file %s" % file.name) |
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230 |
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231 raw_sequences = raw_sequences[1:] #ignore everything before the first > |
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232 for raw in raw_sequences: |
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233 parsed_raw_sequence = raw.split("\n") |
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234 parsed_raw_sequence = [s.strip() for s in parsed_raw_sequence] |
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235 name_and_description = parsed_raw_sequence[0] |
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236 name_and_description = name_and_description.split(" ",1) |
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237 if len(name_and_description) == 2: |
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238 name, description = name_and_description |
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239 elif len(name_and_description) == 1: |
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240 #if there is description |
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241 name = name_and_description[0] |
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242 description = '' |
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243 else: |
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244 raise Exception("Wrong name of sequence %(name)$ fasta-file %(file)s" % \ |
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245 {'name': name, 'file': file.name}) |
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246 |
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247 if len(parsed_raw_sequence) <= 1: |
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248 raise Exception("Wrong format of sequence %(name)$ fasta-file %(file)s" % \ |
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249 {'name': name, 'file': file.name}) |
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250 string = "" |
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251 for piece in parsed_raw_sequence[1:]: |
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252 piece_without_whitespace_chars = re.sub("\s", "", piece) |
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253 string += piece_without_whitespace_chars |
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254 monomers = [] #convert into Monomer objects |
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255 body_list = [] #create the respective list in body dict |
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256 for current_monomer in string: |
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257 if current_monomer not in ["-", ".", "~"]: |
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258 monomers.append(monomer_kind.from_code1(current_monomer).instance()) |
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259 body_list.append(monomers[-1]) |
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260 else: |
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261 body_list.append(None) |
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262 s = sequence.Sequence(monomers, name, description) |
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263 sequences.append(s) |
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264 body[s] = body_list |
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265 return sequences, body |
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266 |
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267 @staticmethod |
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268 def from_sequences(*sequences): |
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269 """ Constructs new alignment from sequences |
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270 |
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271 Add None's to right end to make equal lengthes of alignment sequences |
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272 """ |
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273 alignment = Alignment() |
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274 alignment.sequences = sequences |
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275 max_length = max(len(sequence) for sequence in sequences) |
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276 for sequence in sequences: |
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277 gaps_count = max_length - len(sequence) |
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278 alignment.body[sequence] = sequence.monomers + [None] * gaps_count |
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279 return alignment |
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280 |
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281 def save_fasta(self, out_file, long_line=70, gap='-'): |
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282 """ Saves alignment to given file |
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283 |
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284 Splits long lines to substrings of length=long_line |
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285 To prevent this, set long_line=None |
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286 """ |
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287 block.Block(self).save_fasta(out_file, long_line=long_line, gap=gap) |
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288 |
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289 def muscle_align(self): |
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290 """ Simple align ths alignment using sequences (muscle) |
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291 |
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292 uses old Monomers and Sequences objects |
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293 """ |
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294 tmp_file = NamedTemporaryFile(delete=False) |
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295 self.save_fasta(tmp_file) |
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296 tmp_file.close() |
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297 os.system("muscle -in %(tmp)s -out %(tmp)s" % {'tmp': tmp_file.name}) |
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298 sequences, body = Alignment.from_fasta(open(tmp_file.name)) |
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299 for sequence in self.sequences: |
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300 try: |
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301 new_sequence = [i for i in sequences if sequence==i][0] |
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302 except: |
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303 raise Exception("Align: Cann't find sequence %s in muscle output" % \ |
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304 sequence.name) |
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305 old_monomers = iter(sequence.monomers) |
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306 self.body[sequence] = [] |
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307 for monomer in body[new_sequence]: |
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308 if not monomer: |
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309 self.body[sequence].append(monomer) |
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310 else: |
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311 old_monomer = old_monomers.next() |
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312 if monomer != old_monomer: |
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313 raise Exception("Align: alignment errors") |
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314 self.body[sequence].append(old_monomer) |
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315 os.unlink(tmp_file.name) |
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316 |
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317 def column(self, sequence=None, sequences=None, original=None): |
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318 """ returns list of columns of alignment |
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319 |
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320 sequence or sequences: |
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321 if sequence is given, then column is (original_monomer, monomer) |
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322 if sequences is given, then column is (original_monomer, {sequence: monomer}) |
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323 if both of them are given, it is an error |
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324 original (Sequence type): |
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325 if given, this filters only columns represented by original sequence |
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326 """ |
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327 if sequence and sequences: |
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328 raise Exception("Wrong usage. read help") |
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329 indexes = dict([(v, k) for( k, v) in enumerate(self.sequences)]) |
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330 alignment = self.body.items() |
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331 alignment.sort(key=lambda i: indexes[i[0]]) |
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332 alignment = [monomers for seq, monomers in alignment] |
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333 for column in zip(*alignment): |
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334 if not original or column[indexes[original]]: |
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335 if sequence: |
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336 yield (column[indexes[original]], column[indexes[sequence]]) |
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337 else: |
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338 yield (column[indexes[original]], |
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339 dict([(s, column[indexes[s]]) for s in sequences])) |
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340 |
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341 def secstr(self, sequence, pdb_chain, gap='-'): |
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342 """ Returns string representing secondary structure """ |
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343 return ''.join([ |
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344 (sequence.pdb_secstr[pdb_chain][m] if sequence.secstr_has(pdb_chain, m) else gap) |
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345 for m in self.body[sequence]]) |
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346 |
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347 class Block(object): |
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348 """ Block of alignment |
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349 |
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350 Mandatory data: |
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351 * self.alignment -- alignment object, which the block belongs to |
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352 * self.sequences - set of sequence objects that contain monomers |
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353 and/or gaps, that constitute the block |
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354 * self.positions -- list of positions of the alignment.body that |
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355 are included in the block; position[i+1] is always to the right from position[i] |
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356 |
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357 Don't change self.sequences -- it may be a link to other block.sequences |
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358 |
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359 How to create a new block: |
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360 >>> import alignment |
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361 >>> import block |
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362 >>> proj = alignment.Alignment(open("test.fasta")) |
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363 >>> block1 = block.Block(proj) |
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364 """ |
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365 |
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366 def __init__(self, alignment, sequences=None, positions=None): |
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367 """ Builds new block from alignment |
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368 |
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369 if sequences==None, all sequences are used |
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370 if positions==None, all positions are used |
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371 """ |
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372 if sequences == None: |
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373 sequences = set(alignment.sequences) # copy |
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374 if positions == None: |
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375 positions = range(len(alignment)) |
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376 self.alignment = alignment |
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377 self.sequences = sequences |
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378 self.positions = positions |
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379 |
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380 def save_fasta(self, out_file, long_line=70, gap='-'): |
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381 """ Saves alignment to given file in fasta-format |
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382 |
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383 No changes in the names, descriptions or order of the sequences |
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384 are made. |
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385 """ |
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386 for sequence in self.sequences: |
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387 alignment_monomers = self.alignment.body[sequence] |
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388 block_monomers = [alignment_monomers[i] for i in self.positions] |
me@261
|
389 string = ''.join([m.type.code1 if m else '-' for m in block_monomers]) |
me@261
|
390 save_fasta(out_file, string, sequence.name, sequence.description, long_line) |
me@261
|
391 |
me@261
|
392 def geometrical_cores(self, max_delta=config.delta, |
me@261
|
393 timeout=config.timeout, minsize=config.minsize, |
me@261
|
394 ac_new_atoms=config.ac_new_atoms, |
me@261
|
395 ac_count=config.ac_count): |
me@261
|
396 """ Returns length-sorted list of blocks, representing GCs |
me@261
|
397 |
me@261
|
398 max_delta -- threshold of distance spreading |
me@261
|
399 timeout -- Bron-Kerbosh timeout (then fast O(n ln n) algorithm) |
me@261
|
400 minsize -- min size of each core |
me@261
|
401 ac_new_atoms -- min part or new atoms in new alternative core |
me@261
|
402 current GC is compared with each of already selected GCs |
me@261
|
403 if difference is less then ac_new_atoms, current GC is skipped |
me@261
|
404 difference = part of new atoms in current core |
me@261
|
405 ac_count -- max number of cores (including main core) |
me@261
|
406 -1 means infinity |
me@261
|
407 If more than one pdb chain for some sequence provided, consider all of them |
me@261
|
408 cost is calculated as 1 / (delta + 1) |
me@261
|
409 delta in [0, +inf) => cost in (0, 1] |
me@261
|
410 """ |
me@261
|
411 nodes = self.positions |
me@261
|
412 lines = {} |
me@261
|
413 for i in self.positions: |
me@261
|
414 for j in self.positions: |
me@261
|
415 if i < j: |
me@261
|
416 distances = [] |
me@261
|
417 for sequence in self.sequences: |
me@261
|
418 for chain in sequence.pdb_chains: |
me@261
|
419 m1 = self.alignment.body[sequence][i] |
me@261
|
420 m2 = self.alignment.body[sequence][j] |
me@261
|
421 if m1 and m2: |
me@261
|
422 r1 = sequence.pdb_residues[chain][m1] |
me@261
|
423 r2 = sequence.pdb_residues[chain][m2] |
me@261
|
424 ca1 = r1['CA'] |
me@261
|
425 ca2 = r2['CA'] |
me@261
|
426 d = ca1 - ca2 # Bio.PDB feature |
me@261
|
427 distances.append(d) |
me@261
|
428 if len(distances) >= 2: |
me@261
|
429 delta = max(distances) - min(distances) |
me@261
|
430 if delta <= max_delta: |
me@261
|
431 lines[Graph.line(i, j)] = 1.0 / (1.0 + max_delta) |
me@261
|
432 graph = Graph(nodes, lines) |
me@261
|
433 cliques = graph.cliques(timeout=timeout, minsize=minsize) |
me@261
|
434 GCs = [] |
me@261
|
435 for clique in cliques: |
me@261
|
436 for GC in GCs: |
me@261
|
437 if len(clique - set(GC.positions)) < ac_new_atoms * len(clique): |
me@261
|
438 break |
me@261
|
439 else: |
me@261
|
440 GCs.append(Block(self.alignment, self.sequences, clique)) |
me@261
|
441 if ac_count != -1 and len(GCs) >= ac_count: |
me@261
|
442 break |
me@261
|
443 return GCs |
me@261
|
444 |
me@261
|
445 def xstring(self, x='X', gap='-'): |
me@261
|
446 """ Returns string consisting of gap chars and chars x at self.positions |
me@261
|
447 |
me@261
|
448 Length of returning string = length of alignment |
me@261
|
449 """ |
me@261
|
450 monomers = [False] * len(self.alignment) |
me@261
|
451 for i in self.positions: |
me@261
|
452 monomers[i] = True |
me@261
|
453 return ''.join([x if m else gap for m in monomers]) |
me@261
|
454 |
me@261
|
455 def save_xstring(self, out_file, name, description='', x='X', gap='-', long_line=70): |
me@261
|
456 """ Save xstring and name in fasta format """ |
me@261
|
457 save_fasta(out_file, self.xstring(x=x, gap=gap), name, description, long_line) |
me@261
|
458 |
me@261
|
459 def monomers(self, sequence): |
me@261
|
460 """ Iterates monomers of this sequence from this block """ |
me@261
|
461 alignment_sequence = self.alignment.body[sequence] |
me@261
|
462 return (alignment_sequence[i] for i in self.positions) |
me@261
|
463 |
me@261
|
464 def ca_atoms(self, sequence, pdb_chain): |
me@261
|
465 """ Iterates Ca-atom of monomers of this sequence from this block """ |
me@261
|
466 return (sequence.pdb_residues[pdb_chain][monomer] for monomer in self.monomers()) |
me@261
|
467 |
me@261
|
468 def sequences_chains(self): |
me@261
|
469 """ Iterates pairs (sequence, chain) """ |
me@261
|
470 for sequence in self.alignment.sequences: |
me@261
|
471 if sequence in self.sequences: |
me@261
|
472 for chain in sequence.pdb_chains: |
me@261
|
473 yield (sequence, chain) |
me@261
|
474 |
me@261
|
475 def superimpose(self): |
me@261
|
476 """ Superimpose all pdb_chains in this block """ |
me@261
|
477 sequences_chains = list(self.sequences_chains()) |
me@261
|
478 if len(sequences_chains) >= 1: |
me@261
|
479 sup = Superimposer() |
me@261
|
480 fixed_sequence, fixed_chain = sequences_chains.pop() |
me@261
|
481 fixed_atoms = self.ca_atoms(fixed_sequence, fixed_chain) |
me@261
|
482 for sequence, chain in sequences_chains: |
me@261
|
483 moving_atoms = self.ca_atoms(sequence, chain) |
me@261
|
484 sup.set_atoms(fixed_atoms, moving_atoms) |
me@261
|
485 # Apply rotation/translation to the moving atoms |
me@261
|
486 sup.apply(moving_atoms) |
me@261
|
487 |
me@261
|
488 def pdb_save(self, out_file): |
me@261
|
489 """ Save all sequences |
me@261
|
490 |
me@261
|
491 Returns {(sequence, chain): CHAIN} |
me@261
|
492 CHAIN is chain letter in new file |
me@261
|
493 """ |
me@261
|
494 tmp_file = NamedTemporaryFile(delete=False) |
me@261
|
495 tmp_file.close() |
me@261
|
496 |
me@261
|
497 for sequence, chain in self.sequences_chains(): |
me@261
|
498 sequence.pdb_save(tmp_file.name, chain) |
me@261
|
499 # TODO: read from tmp_file.name |
me@261
|
500 # change CHAIN |
me@261
|
501 # add to out_file |
me@261
|
502 |
me@261
|
503 os.unlink(NamedTemporaryFile) |
bnagaev@239
|
504 |
me@260
|
505 # vim: set ts=4 sts=4 sw=4 et: |