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... | @@ -273,7 +273,8 @@ class Chain: | ... | @@ -273,7 +273,8 @@ class Chain: |
273 | if self.mapping is not None: | 273 | if self.mapping is not None: |
274 | self.mapping.log(f"Shifting nt_resnum numbering because of {n_dup} duplicate residues {df.iloc[i,1]}") | 274 | self.mapping.log(f"Shifting nt_resnum numbering because of {n_dup} duplicate residues {df.iloc[i,1]}") |
275 | 275 | ||
276 | - if df.iloc[i,1] == df.iloc[i-1,1] and df.iloc[index_last_dup + 1, 1] - 1 > df.iloc[index_last_dup, 1]: | 276 | + try: |
277 | + if i > 0 and index_last_dup +1 < len(df.index) and df.iloc[i,1] == df.iloc[i-1,1] and df.iloc[index_last_dup + 1, 1] - 1 > df.iloc[index_last_dup, 1]: | ||
277 | # The redundant nts are consecutive in the chain (at the begining at least), and there is a gap at the end | 278 | # The redundant nts are consecutive in the chain (at the begining at least), and there is a gap at the end |
278 | 279 | ||
279 | if duplicates.iloc[n_dup-1, 0] - duplicates.iloc[0, 0] + 1 == n_dup: | 280 | if duplicates.iloc[n_dup-1, 0] - duplicates.iloc[0, 0] + 1 == n_dup: |
... | @@ -299,6 +300,12 @@ class Chain: | ... | @@ -299,6 +300,12 @@ class Chain: |
299 | # Solution : set nt_resnum[i] to nt_resnum[i-1] + 1, and shift the following by 1. | 300 | # Solution : set nt_resnum[i] to nt_resnum[i-1] + 1, and shift the following by 1. |
300 | df.iloc[i, 1] = 1 + df.iloc[i-1, 1] | 301 | df.iloc[i, 1] = 1 + df.iloc[i-1, 1] |
301 | df.iloc[i+1:, 1] += 1 | 302 | df.iloc[i+1:, 1] += 1 |
303 | + except: | ||
304 | + warn(f"Error with parsing of {self.chain_label} duplicate residue numbers. Ignoring it.") | ||
305 | + self.delete_me = True | ||
306 | + self.error_messages = f"Error with parsing of duplicate residues numbers." | ||
307 | + return None | ||
308 | + | ||
302 | 309 | ||
303 | # Search for ligands at the end of the selection | 310 | # Search for ligands at the end of the selection |
304 | # Drop ligands detected as residues by DSSR, by detecting several markers | 311 | # Drop ligands detected as residues by DSSR, by detecting several markers | ... | ... |
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