Solved BZDNG-274

(ANISOU entries in microheterogeneity captured)

modules/io/src/mol/pdb_reader.cc

@@ -479,9 +479,11 @@ void PDBReader::ParseAnisou(const StringRef& line, int line_num,
   }
   mol::AtomHandle atom=curr_residue_.FindAtom(aname);
   if (!atom.IsValid()) {
-    if (profile_.fault_tolerant || profile_.calpha_only) {
+    if (profile_.fault_tolerant ||
+        profile_.calpha_only  ||
+        warned_name_mismatch_) {
       return;
-    } 
+    }
     const char* fmt_str="invalid ANISOU record for inexistent atom on line %d";
     throw IOException(str(format(fmt_str) % line_num));      
   }

modules/io/tests/test_io_pdb.cc

@@ -557,6 +557,12 @@ BOOST_AUTO_TEST_CASE(atom_name_too_long)
   BOOST_CHECK_THROW(writer.Write(ent), IOException);
 }
 
-
+BOOST_AUTO_TEST_CASE(anisou_BZDNG_274)
+{
+  String fname("testfiles/pdb/bzdng274.pdb");
+  PDBReader reader(fname, IOProfile());
+  mol::EntityHandle ent=mol::CreateEntity();
+  BOOST_CHECK_NO_THROW(reader.Import(ent));
+}
 
 BOOST_AUTO_TEST_SUITE_END()

modules/io/tests/testfiles/pdb/bzdng274.pdb

+ATOM   4296  N  ALYS C  70      -7.135  26.476  55.189  0.50 11.33           N  
+ANISOU 4296  N  ALYS C  70     1725   1351   1228    -37     37    -87       N  
+ATOM   4297  CA ALYS C  70      -5.680  26.454  55.293  0.50 11.79           C  
+ANISOU 4297  CA ALYS C  70     1691   1444   1342    -63     21    -85       C  
+ATOM   4298  C  ALYS C  70      -4.982  26.639  53.938  0.50 11.94           C  
+ANISOU 4298  C  ALYS C  70     1710   1460   1368    -56     23    -78       C  
+ATOM   4299  O  ALYS C  70      -3.853  27.095  53.891  0.50 12.60           O  
+ANISOU 4299  O  ALYS C  70     1890   1520   1377   -153     23    -95       O  
+ATOM   4300  CB ALYS C  70      -5.177  25.168  55.927  0.50 11.85           C  
+ANISOU 4300  CB ALYS C  70     1677   1540   1285    -24      7    -82       C  
+ATOM   4301  CG ALYS C  70      -5.443  25.055  57.430  0.50 12.59           C  
+ANISOU 4301  CG ALYS C  70     1793   1655   1333   -126     92    -13       C  
+ATOM   4302  CD ALYS C  70      -4.785  23.810  57.952  0.50 13.78           C  
+ANISOU 4302  CD ALYS C  70     1912   1681   1640    -70     61    -63       C  
+ATOM   4303  CE ALYS C  70      -5.132  23.527  59.399  0.50 14.46           C  
+ANISOU 4303  CE ALYS C  70     1993   1729   1770    -71     66     66       C  
+ATOM   4304  NZ ALYS C  70      -4.466  22.268  59.847  0.50 16.08           N  
+ANISOU 4304  NZ ALYS C  70     2259   1932   1916    247    153     79       N  
+HETATM 4305  N  BKCX C  70      -7.137  26.474  55.190  0.50 11.31           N  
+ANISOU 4305  N  BKCX C  70     1725   1348   1225    -38     37    -89       N  
+HETATM 4306  CA BKCX C  70      -5.682  26.449  55.303  0.50 11.74           C  
+ANISOU 4306  CA BKCX C  70     1689   1436   1336    -60     22    -91       C  
+HETATM 4307  CB BKCX C  70      -5.193  25.192  56.032  0.50 11.84           C  
+ANISOU 4307  CB BKCX C  70     1686   1530   1283    -27      5    -99       C  
+HETATM 4308  CG BKCX C  70      -5.531  25.217  57.553  0.50 12.15           C  
+ANISOU 4308  CG BKCX C  70     1769   1586   1261    -76    102    -42       C  
+HETATM 4309  CD BKCX C  70      -4.873  24.098  58.373  0.50 13.44           C  
+ANISOU 4309  CD BKCX C  70     1960   1660   1484     51     34    -68       C  
+HETATM 4310  CE BKCX C  70      -5.084  24.298  59.919  0.50 12.93           C  
+ANISOU 4310  CE BKCX C  70     1961   1568   1384    141   -136     33       C  
+HETATM 4311  NZ BKCX C  70      -6.535  24.279  60.217  0.50 13.06           N  
+ANISOU 4311  NZ BKCX C  70     2033   1516   1411    136     42   -235       N  
+HETATM 4312  C  BKCX C  70      -4.973  26.615  53.943  0.50 11.94           C  
+ANISOU 4312  C  BKCX C  70     1712   1458   1368    -55     24    -79       C  
+HETATM 4313  O  BKCX C  70      -3.835  27.051  53.895  0.50 12.60           O  
+ANISOU 4313  O  BKCX C  70     1890   1517   1380   -148     25   -108       O  
+HETATM 4314  CX BKCX C  70      -7.253  25.403  60.351  0.50 14.46           C  
+ANISOU 4314  CX BKCX C  70     2219   1877   1396    370     97    -46       C  
+HETATM 4315  OQ1BKCX C  70      -8.462  25.314  60.519  0.50 15.54           O  
+ANISOU 4315  OQ1BKCX C  70     2298   2166   1438    412      0   -363       O  
+HETATM 4316  OQ2BKCX C  70      -6.745  26.519  60.276  0.50 17.48           O  
+ANISOU 4316  OQ2BKCX C  70     2684   1989   1967    332   -148   -522       O