| /dports/science/py-pymol/pymol-open-source-2.4.0/contrib/uiuc/plugins/molfile_plugin/src/ |
| H A D | ReadPARM.h | 327 prm->Natom = buffer[0]; in readparm()
365 prm->Nat3 = 3 * prm->Natom; in readparm()
425 for (i=0; i<(prm->Natom/20 + (prm->Natom%20 ? 1 : 0)); i++) { in readparm()
434 for (i=0; i<prm->Natom; i++) { in readparm()
443 for (i=0; i<prm->Natom; i++) in readparm()
451 for (i=0; i<prm->Natom; i++) in readparm()
464 for (i=0; i<prm->Natom; i++) in readparm()
778 for (i=0; i<(prm->Natom/20 + (prm->Natom%20 ? 1 : 0)); i++) in readparm()
784 for (i=0; i<(prm->Natom/20 + (prm->Natom%20 ? 1 : 0)); i++) in readparm()
791 for (i=0; i<prm->Natom; i++) in readparm()
[all …]
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| H A D | parm7plugin.cpp | 48 *natoms = prm->Natom; in open_parm7_read()
82 if (!parse_parm7_atoms(buf, prm->Natom, atoms, file)) break; in read_parm7_structure()
85 if (!parse_parm7_charge(buf, prm->Natom, atoms, file)) break; in read_parm7_structure()
88 if (!parse_parm7_mass(buf, prm->Natom, atoms, file)) break; in read_parm7_structure()
90 if (!parse_parm7_atype(buf, prm->Natom, atoms, file)) break; in read_parm7_structure()
100 if (!parse_parm7_respointers(buf, prm->Natom, atoms, in read_parm7_structure()
116 for (int i=0; i<prm->Natom; i++) { in read_parm7_structure()
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| H A D | ReadPARM7.h | 66 Natom, Ntypes, Nbonds, Nbonh, Mbona, Ntheth, Mtheta, member
440 &prm->Natom, &prm->Ntypes, &prm->Nbonh, &prm->Nbona,
454 prm->Nat3 = 3 * prm->Natom;
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| /dports/science/gromacs/gromacs-2021.4/src/gromacs/gmxana/ |
| H A D | gmx_dos.cpp | 280 int nV, nframes, n_alloc, i, j, fftcode, Nmol, Natom; in gmx_dos() local
363 Natom = grpNatoms; in gmx_dos()
365 gnx = Natom * DIM; in gmx_dos()
458 dos[VACF][j] += c1j / Natom; in gmx_dos()
520 dos[DOS][j] *= 3 * Natom / dostot; in gmx_dos()
528 Delta = ((2 * DoS0 / (9 * Natom)) * std::sqrt(M_PI * BOLTZ * Temp * Natom / tmass) in gmx_dos()
529 * std::pow((Natom / V), 1.0 / 3.0) * std::pow(6.0 / M_PI, 2.0 / 3.0)); in gmx_dos()
534 … * (5.0 / 2.0 + std::log(2 * M_PI * BOLTZ * Temp / (gmx::square(PLANCK)) * V / (f * Natom))); in gmx_dos()
537 sigHS = std::cbrt(6 * y * V / (M_PI * Natom)); in gmx_dos()
541 fprintf(fplog, "Natom = %d\n", Natom); in gmx_dos()
[all …]
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| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tools/cubecruncher/ |
| H A D | cubecruncher.f90 | 44 INTEGER :: Natom component
64 cube%Natom=0
83 cube%Natom=0
111 DO I1=1,cube%Natom
147 ALLOCATE(cube%Zatom(cube%Natom))
148 ALLOCATE(cube%auxfield(cube%Natom))
149 ALLOCATE(cube%coords(3,cube%Natom))
152 DO I1=1,cube%Natom
180 ALLOCATE(cube%Zatom(cube%Natom))
181 ALLOCATE(cube%auxfield(cube%Natom))
[all …]
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| /dports/science/cp2k-data/cp2k-7.1.0/tools/cubecruncher/ |
| H A D | cubecruncher.f90 | 44 INTEGER :: Natom component
64 cube%Natom=0
83 cube%Natom=0
111 DO I1=1,cube%Natom
147 ALLOCATE(cube%Zatom(cube%Natom))
148 ALLOCATE(cube%auxfield(cube%Natom))
149 ALLOCATE(cube%coords(3,cube%Natom))
152 DO I1=1,cube%Natom
180 ALLOCATE(cube%Zatom(cube%Natom))
181 ALLOCATE(cube%auxfield(cube%Natom))
[all …]
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| /dports/science/qmcpack/qmcpack-3.11.0/src/QMCWaveFunctions/tests/ |
| H A D | gen_mo.py | 180 Natom=ionpos.shape[0];
185 for iat in range(0,Natom):
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| /dports/biology/py-biopython/biopython-1.79/Bio/PDB/ |
| H A D | internal_coords.py | 242 Natom = curr.child_dict.get("N", None)
244 if Natom is None or pCatom is None:
254 if not Natom.is_disordered() and not pCatom.is_disordered():
256 Natom, pCatom, IC_Chain.MaxPeptideBond, self.sqMaxPeptideBond
265 if Natom.is_disordered():
266 Nlist.extend(Natom.child_dict.values())
268 Nlist = [Natom]
277 Natom, pCatom, IC_Chain.MaxPeptideBond, self.sqMaxPeptideBond
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| /dports/devel/py-cclib/cclib-1.7.1/doc/sphinx/ |
| H A D | data_notes.rst | 451 ``Natom`` is an integer, the number of atoms treated in the calculation.
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| /dports/mail/thunderbird-dictionaries/dictionaries/spell-sl.xpi/ |
| H A D | sl.dic | 94845 Natom
|
| /dports/textproc/sl-hunspell/sl-hunspell-2020.12.31/ |
| H A D | sl_SI.dic | 94845 Natom
|
| /dports/editors/texstudio/texstudio-4.1.2/utilities/dictionaries/ |
| H A D | sl_SL-Slovenian.dic | 94845 Natom
|
| /dports/www/dooble/dooble-2021.12.05/Dictionaries/sl_SI/ |
| H A D | sl_SI.dic | 94845 Natom
|