| /dports/math/concorde/concorde/VERIFY/ |
| H A D | verify.c | 60 int *atomlist; member
101 atom *atomlist; member
394 atom *atomlist; in build_atoms() local
427 atom *atomlist = atoms->atomlist; in build_clique_atoms() local
465 atom *atomlist = atoms->atomlist; in build_atom_cliques() local
625 atom *atomlist = atoms->atomlist; in verify_nodes() local
660 atom *atomlist = atoms->atomlist; in verify_atom_clique() local
714 atom *atomlist = atoms->atomlist; in verify_atom_lists() local
759 atom *atomlist = atoms->atomlist; in find_atom_clique() local
955 atom *atomlist = atoms->atomlist; in verify_tooth() local
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| /dports/devel/p5-Parse-RecDescent/Parse-RecDescent-1.967015/demo/ |
| H A D | demo_operator.pl | 15 atomlist: <leftop: atom /,?/ atom> label
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| /dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/pdb2pqr/pdb2pka/ |
| H A D | pka_routines.py | 1788 def get_atoms_center(self,atomlist): argument
1816 def get_elec_energy(self,potentials,atomlist): argument
1915 def setRadii(self, residue, atomlist): argument
1940 def setCharges(self, residue, atomlist): argument
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| /dports/science/siesta/siesta-4.1.5/Src/ |
| H A D | atomlist.f | 8 module atomlist module
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| /dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/pdb2pqr/src/ |
| H A D | protein.py | 193 def printAtoms(self, atomlist, chainflag=False, pdbfile=False): argument
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| /dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/externals/fetk/gamer/src/biom/ |
| H A D | ReadPDB.C | 231 void ReadPDB(char *filename,int *atom_num, ATOM **atomlist, in ReadPDB()
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| H A D | PDB2Volume.C | 63 float p_min[3], float p_max[3],ATOM **atomlist, int *atom_num, char IsXYZR) in PDB2Volume()
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| H A D | RegionGrowing.C | 60 int *atom_index, int atom_num, ATOM *atomlist, float thresh) in ExtractSES()
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| /dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/pdb2pqr/ |
| H A D | main.py | 94 atomlist, argument
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| /dports/science/py-pymol/pymol-open-source-2.4.0/contrib/uiuc/plugins/molfile_plugin/src/ |
| H A D | vaspplugin.h | 32 molfile_atom_t *atomlist; member
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| H A D | carplugin.c | 100 molfile_atom_t *atomlist; member
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| H A D | tinkerplugin.c | 49 molfile_atom_t *atomlist; member
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| H A D | abinitplugin.c | 126 molfile_atom_t *atomlist; member
493 static int GEO_read_structure(abinit_plugindata_t *data, int *optflags, molfile_atom_t *atomlist) in GEO_read_structure()
662 … int DEN_POT_WFK_read_structure(abinit_plugindata_t *data, int *optflags, molfile_atom_t *atomlist) in DEN_POT_WFK_read_structure()
1188 static int read_structure(void *mydata, int *optflags, molfile_atom_t *atomlist) in read_structure()
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| H A D | xyzplugin.c | 63 molfile_atom_t *atomlist; member
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| H A D | pdbplugin.c | 45 molfile_atom_t *atomlist; member
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| H A D | mol2plugin.cpp | 53 molfile_atom_t *atomlist; member
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| H A D | pqrplugin.c | 196 molfile_atom_t *atomlist; member
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| /dports/science/votca/votca-2021.2-18560-gfbe18d971/xtp/xtp-2a31d70/src/libxtp/ |
| H A D | espfit.cc | 126 const QMMolecule& atomlist = orbitals.QMAtoms(); in FitPartialCharges() local
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| /dports/devel/zpu-binutils/zpu-toolchain-1.0/toolchain/binutils/gas/config/ |
| H A D | tc-w65.c | 128 s_longa (xmode) in FitPartialCharges()
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| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | negf_control_types.F | 462 SUBROUTINE read_negf_atomlist(atomlist, input_section, i_rep_section, subsys) argument
463 INTEGER, ALLOCATABLE, DIMENSION(:), INTENT(out) :: atomlist local
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| /dports/science/openbabel/openbabel-3.1.1/src/ |
| H A D | rotamer.cpp | 221 OBAtom **atomlist; in Setup() local
314 OBAtom **atomlist; in Setup() local
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | negf_control_types.F | 462 SUBROUTINE read_negf_atomlist(atomlist, input_section, i_rep_section, subsys) argument
463 INTEGER, ALLOCATABLE, DIMENSION(:), INTENT(out) :: atomlist local
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| H A D | kg_correction.F | 250 INTEGER, ALLOCATABLE, DIMENSION(:) :: atomlist local
416 INTEGER, ALLOCATABLE, DIMENSION(:) :: atomlist local
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| /dports/biology/emboss/EMBOSS-6.6.0/emboss/ |
| H A D | psiphi.c | 180 AjIList atomlist = NULL; /* list of atoms */ in main() local
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| /dports/science/plumed/plumed2-2.7.2/src/molfile/ |
| H A D | pdbplugin.cpp | 80 molfile_atom_t *atomlist; member
|