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Searched refs:NumResidues (Results 1 – 25 of 25) sorted by relevance

/dports/science/openbabel/openbabel-3.1.1/test/
H A Dresidue.cpp177 if (mol.NumResidues() != 1) in CheckValidResidue()
180 << mol.NumResidues() << '\n'; in CheckValidResidue()
203 if (mol.NumResidues() != 0) { in CheckInvalidResidue()
210 << mol.NumResidues() << '\n'; in CheckInvalidResidue()
226 if (mol.NumResidues() != 2) { in CheckValidDipeptide()
228 << mol.NumResidues() << '\n'; in CheckValidDipeptide()
/dports/biology/ncbi-toolkit/ncbi/biostruc/cdd/
H A Dthrddecl.h164 Seq_Mtf* NewSeqMtf(int NumResidues, int AlphabetSize);
168 Qry_Seq* NewQrySeq(int NumResidues, int NumBlocks);
178 Fld_Mtf* NewFldMtf(int NumResidues, int NumResResContacts, int NumResPepContacts);
H A Dthrdatd.c1427 Seq_Mtf* NewSeqMtf(int NumResidues, int AlphabetSize) { in NewSeqMtf() argument
1435 pssm->n = NumResidues; in NewSeqMtf()
1437 pssm->ww = (int**) MemNew(NumResidues * sizeof(int*)); in NewSeqMtf()
1438 pssm->freqs = (int**) MemNew(NumResidues * sizeof(int*)); in NewSeqMtf()
1439 for (i=0; i<NumResidues; i++) { in NewSeqMtf()
1498 Qry_Seq* NewQrySeq(int NumResidues, int NumBlocks) { in NewQrySeq() argument
1506 qsqp->n = NumResidues; in NewQrySeq()
1507 qsqp->sq = (int*) MemNew(sizeof(int) * NumResidues); in NewQrySeq()
1660 mtf->n = NumResidues; in NewFldMtf()
1669 mtf->mll = (int**) MemNew(NumResidues * sizeof(int*)); in NewFldMtf()
[all …]
/dports/biology/ncbi-cxx-toolkit/ncbi_cxx--25_2_0/include/algo/structure/threader/
H A Dthrddecl.h123 Seq_Mtf* NewSeqMtf(int NumResidues, int AlphabetSize);
130 Qry_Seq* NewQrySeq(int NumResidues, int NumBlocks);
147 Fld_Mtf* NewFldMtf(int NumResidues, int NumResResContacts, int NumResPepContacts);
/dports/science/openbabel/openbabel-3.1.1/tools/
H A Dobprop.cpp162 cout << "num_residues " << mol.NumResidues() << endl; in main()
164 if (mol.NumResidues() > 0) in main()
/dports/biology/ncbi-cxx-toolkit/ncbi_cxx--25_2_0/src/algo/structure/threader/
H A Dthrdatd.c1361 Seq_Mtf* NewSeqMtf(int NumResidues, int AlphabetSize) { in NewSeqMtf() argument
1369 pssm->n = NumResidues; in NewSeqMtf()
1371 pssm->ww = (int**) calloc(1,NumResidues * sizeof(int*)); in NewSeqMtf()
1372 pssm->freqs = (int**) calloc(1,NumResidues * sizeof(int*)); in NewSeqMtf()
1373 for (i=0; i<NumResidues; i++) { in NewSeqMtf()
1433 Qry_Seq* NewQrySeq(int NumResidues, int NumBlocks) { in NewQrySeq() argument
1441 qsqp->n = NumResidues; in NewQrySeq()
1442 qsqp->sq = (int*) calloc(1,sizeof(int) * NumResidues); in NewQrySeq()
1598 mtf->n = NumResidues; in NewFldMtf()
1607 mtf->mll = (int**) calloc(1,NumResidues * sizeof(int*)); in NewFldMtf()
[all …]
/dports/science/openbabel/openbabel-3.1.1/src/formats/
H A Dpqrformat.cpp399 OBResidue *res = mol.NumResidues() > 0 ? mol.GetResidue(mol.NumResidues()-1) : nullptr; in parseAtomRecord()
H A Dmol2format.cpp380 OBResidue *res = (mol.NumResidues() > 0) ? in ReadMolecule()
381 mol.GetResidue(mol.NumResidues()-1) : nullptr; in ReadMolecule()
H A Dpdbformat.cpp1131 OBResidue *res = (mol.NumResidues() > 0) ? mol.GetResidue(mol.NumResidues()-1) : nullptr; in parseAtomRecord()
H A Dmmcifformat.cpp811 ResidueMap[res_id] = pmol->NumResidues(); in ReadMolecule()
1108 bool has_residues = (pmol->NumResidues() > 0); in WriteMolecule()
H A Dfastaformat.cpp122 ofs << " " << pmol->NumResidues() << " bp"; in WriteMolecule()
H A Dpdbqtformat.cpp1194 OBResidue *res = mol.NumResidues() > 0 ? mol.GetResidue(mol.NumResidues()-1) : nullptr; in parseAtomRecord()
/dports/science/py-oddt/oddt-0.7/oddt/toolkits/
H A Dob.py909 for i in range(self.OBMol.NumResidues()):
913 return self.OBMol.NumResidues()
916 if 0 <= i < self.OBMol.NumResidues():
/dports/science/openbabel/openbabel-3.1.1/src/
H A Dchains.cpp845 if (mol.NumResidues() == 0) in ClearResidueInformation()
947 if (mol.NumResidues() == 1 && nukeSingleResidue) in SetResidueInformation()
949 else if (mol.NumResidues() == 1 && (mol.GetResidue(0))->GetName() == "UNK") in SetResidueInformation()
H A Dmol.cpp900 if (idx < 0 || (unsigned)idx >= NumResidues()) in GetResidue()
1286 unsigned int NumRes = src.NumResidues(); in operator =()
/dports/science/openbabel/openbabel-3.1.1/scripts/php/
H A Dbaphpel.php244 $num = $this -> OBMol -> NumResidues();
/dports/science/openbabel/openbabel-3.1.1/include/openbabel/
H A Dmol.h267 unsigned int NumResidues() const { return(static_cast<unsigned int> (_residue.size())); } in NumResidues() function
/dports/science/openbabel/openbabel-3.1.1/scripts/perl/
H A DOpenBabel.pm3202 *NumResidues = *Chemistry::OpenBabelc::OBMol_NumResidues;
H A Dopenbabel-perl.cpp17023 result = (unsigned int)((OpenBabel::OBMol const *)arg1)->NumResidues(); in XS()
/dports/science/openbabel/openbabel-3.1.1/scripts/python/openbabel/
H A Dopenbabel.py2764 OBMol.NumResidues = new_instancemethod(_openbabel.OBMol_NumResidues, None, OBMol)
H A Dopenbabel-python.cpp28573 …penBabel::OBMol * >(argp1); result = (unsigned int)((OpenBabel::OBMol const *)arg1)->NumResidues(); in _wrap_OBMol_NumResidues()
/dports/science/openbabel/openbabel-3.1.1/scripts/csharp/
H A Dopenbabel-csharp.cpp9515 …result = (unsigned int)((OpenBabel::OBMol const *)arg1)->NumResidues(); jresult = result; return … in CSharp_OpenBabel_OBMol_NumResidues()
/dports/science/openbabel/openbabel-3.1.1/scripts/java/
H A Dopenbabel-java.cpp7468 …penBabel::OBMol **)&jarg1; result = (unsigned int)((OpenBabel::OBMol const *)arg1)->NumResidues(); in Java_org_openbabel_openbabel_1javaJNI_OBMol_1NumResidues()
/dports/science/openbabel/openbabel-3.1.1/scripts/R/examples/openbabelR/src/
H A Dopenbabel-R.cpp17047 …penBabel::OBMol * >(argp1); result = (unsigned int)((OpenBabel::OBMol const *)arg1)->NumResidues(); in R_swig_OBMol_NumResidues()
/dports/science/openbabel/openbabel-3.1.1/scripts/ruby/
H A Dopenbabel-ruby.cpp27476 …penBabel::OBMol * >(argp1); result = (unsigned int)((OpenBabel::OBMol const *)arg1)->NumResidues(); in _wrap_OBMol_num_residues()