Searched defs:atom_charge (Results 1 – 9 of 9) sorted by relevance
| /dports/science/bagel/bagel-1.2.2/src/molecule/ |
| H A D | atom.h | 105 double atom_charge() const { return atom_charge_;} in atom_charge() function
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| /dports/science/openbabel/openbabel-3.1.1/src/formats/ |
| H A D | mdffformat.cpp | 106 double atom_charge; member
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| /dports/science/votca/votca-2021.2-18560-gfbe18d971/xtp/xtp-2a31d70/src/libxtp/qmpackages/ |
| H A D | orca.cc | 436 double atom_charge = boost::lexical_cast<double>(row.at(3)); in GetCharges() local
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| /dports/science/votca/votca-2021.2-18560-gfbe18d971/xtp/src/libxtp/qmpackages/ |
| H A D | orca.cc | 436 double atom_charge = boost::lexical_cast<double>(row.at(3)); in GetCharges() local
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| /dports/science/openbabel/openbabel-3.1.1/src/formats/libinchi/ |
| H A D | ichirvr2.c | 741 int i, j, atom_charge, left_charge, charge, ret = 0, v1, nMinorder; in CopyBnsToAtom() local
893 int i, j, atom_charge, left_charge, charge, excess_charge, ret = 0; in CheckBnsConsistency() local
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| /dports/science/lammps/lammps-stable_29Sep2021/lib/atc/ |
| H A D | LammpsInterface.cpp | 331 double * LammpsInterface::atom_charge() const { return lammps_->atom->q; } in atom_charge() function in ATC::LammpsInterface
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| /dports/science/liggghts/LIGGGHTS-PUBLIC-3.8.0-26-g6e873439/lib/atc/ |
| H A D | LammpsInterface.cpp | 303 double * LammpsInterface::atom_charge() const { return lammps_->atom->q; } in atom_charge() function in ATC::LammpsInterface
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| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/gto/ |
| H A D | mole.py | 2931 def atom_charge(self, atm_id): member in Mole
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| /dports/science/lammps/lammps-stable_29Sep2021/tools/eff/ |
| H A D | restart2data-pEFF.cpp | 864 int atom_charge(double *buf, Data &data, int iatoms) in atom_charge() function
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