/dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/FMCS/ |
H A D | Seed.cpp | 67 const Atom* end_atom = qmol.getAtomWithIdx(ai); in fillNewBonds() local 70 if (end_atom == in fillNewBonds() 77 NotSet == end_atom_idx ? end_atom : nullptr); in fillNewBonds() 119 const Atom* end_atom = nbi->NewAtom; in grow() local 120 aIdx = seed.addAtom(end_atom); in grow() 172 const Atom* end_atom = nbi.NewAtom; in grow() local 173 aIdx = seed.addAtom(end_atom); in grow() 273 const Atom* end_atom = nbi->NewAtom; in grow() local 274 aIdx = seed.addAtom(end_atom); in grow()
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/mc/ |
H A D | mc_coordinates.F | 257 end_atom = 0 261 start_atom = end_atom + 1 262 end_atom = start_atom + natoms - 1 263 CALL get_center_of_mass(coordinates(:, start_atom:end_atom), & 417 end_atom = start_atom + nunits_mol - 1 438 WRITE (*, *) start_atom, end_atom, natoms_tot 481 DO iatom = start_atom, end_atom 486 CALL rotate_molecule(r(:, start_atom:end_atom, imove), mass(:), & 500 DO iatom = start_atom, end_atom 536 WRITE (*, *) start_atom, end_atom, lremove [all …]
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H A D | mc_moves.F | 197 end_atom = start_atom + nunits_mol - 1 236 DO ipart = start_atom, end_atom 305 DO ipart = start_atom, end_atom 392 DO ipart = start_atom, end_atom 489 end_atom = start_atom + nunits_mol - 1 549 DO iparticle = start_atom, end_atom 813 DO iunit = start_atom, end_atom 827 DO iunit = start_atom, end_atom 842 DO iunit = start_atom, end_atom 1141 end_atom = 0 [all …]
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H A D | mc_ensembles.F | 1181 INTEGER :: current_division, end_atom, group, ibin, idivision, iparticle, iprint, itemp, & local 1288 end_atom = nunits(mol_type(1)) 1289 CALL get_center_of_mass(r_old(:, start_atom:end_atom), nunits(mol_type(1)), & 1291 DO iunit = start_atom, end_atom 1295 DO iparticle = start_atom, end_atom 1314 end_atom = nunits_tot(1) 1315 CALL get_center_of_mass(r_old(:, start_atom:end_atom), nunits(mol_type(2)), & 1317 DO iunit = start_atom, end_atom 1324 CALL rotate_molecule(r_old(:, start_atom:end_atom), & 1345 DO iparticle = start_atom, end_atom
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/dports/science/cp2k-data/cp2k-7.1.0/src/motion/mc/ |
H A D | mc_coordinates.F | 258 end_atom = 0 262 start_atom = end_atom + 1 263 end_atom = start_atom + natoms - 1 264 CALL get_center_of_mass(coordinates(:, start_atom:end_atom), & 418 end_atom = start_atom + nunits_mol - 1 439 WRITE (*, *) start_atom, end_atom, natoms_tot 482 DO iatom = start_atom, end_atom 487 CALL rotate_molecule(r(:, start_atom:end_atom, imove), mass(:), & 501 DO iatom = start_atom, end_atom 537 WRITE (*, *) start_atom, end_atom, lremove [all …]
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H A D | mc_moves.F | 198 end_atom = start_atom + nunits_mol - 1 237 DO ipart = start_atom, end_atom 306 DO ipart = start_atom, end_atom 393 DO ipart = start_atom, end_atom 490 end_atom = start_atom + nunits_mol - 1 550 DO iparticle = start_atom, end_atom 814 DO iunit = start_atom, end_atom 828 DO iunit = start_atom, end_atom 843 DO iunit = start_atom, end_atom 1142 end_atom = 0 [all …]
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H A D | mc_ensembles.F | 1182 INTEGER :: current_division, end_atom, group, ibin, idivision, iparticle, iprint, itemp, & local 1289 end_atom = nunits(mol_type(1)) 1290 CALL get_center_of_mass(r_old(:, start_atom:end_atom), nunits(mol_type(1)), & 1292 DO iunit = start_atom, end_atom 1296 DO iparticle = start_atom, end_atom 1315 end_atom = nunits_tot(1) 1316 CALL get_center_of_mass(r_old(:, start_atom:end_atom), nunits(mol_type(2)), & 1318 DO iunit = start_atom, end_atom 1325 CALL rotate_molecule(r_old(:, start_atom:end_atom), & 1346 DO iparticle = start_atom, end_atom
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/dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/FileParsers/ |
H A D | ProximityBonds.cpp | 76 bool IsBlacklistedPair(Atom *beg_atom, Atom *end_atom) { in IsBlacklistedPair() argument 78 PRECONDITION(end_atom, "empty atom"); in IsBlacklistedPair() 81 auto *end_info = (AtomPDBResidueInfo *)end_atom->getMonomerInfo(); in IsBlacklistedPair() 90 if (IsBlacklistedAtom(beg_atom) || IsBlacklistedAtom(end_atom)) { in IsBlacklistedPair()
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H A D | ProximityBonds.h | 19 RDKIT_FILEPARSERS_EXPORT bool IsBlacklistedPair(Atom *beg_atom, Atom *end_atom);
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/dports/math/cppad/CppAD-20210000.8/include/cppad/local/ |
H A D | atom_state.hpp | 28 end_atom enumerator
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/dports/math/cppad/CppAD-20210000.8/include/cppad/local/sweep/ |
H A D | rev_jac.hpp | 180 enum_atom_state atom_state = end_atom; // proper initialization in rev_jac() 639 atom_state == start_atom || atom_state == end_atom in rev_jac() 641 flag = atom_state == end_atom; in rev_jac() 658 atom_state = end_atom; in rev_jac()
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H A D | rev_hes.hpp | 172 enum_atom_state atom_state = end_atom; // proper initialization in rev_hes() 623 atom_state == start_atom || atom_state == end_atom in rev_hes() 625 flag = atom_state == end_atom; in rev_hes() 642 atom_state = end_atom; in rev_hes()
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H A D | reverse.hpp | 211 enum_atom_state atom_state = end_atom; // proper initialization in reverse() 238 CPPAD_ASSERT_UNKNOWN( atom_state == end_atom ); in reverse() 650 flag = atom_state == end_atom; in reverse() 670 atom_state = end_atom; in reverse()
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H A D | for_hes.hpp | 448 atom_state == start_atom || atom_state == end_atom in for_hes() 532 atom_state = end_atom; in for_hes() 546 atom_state = end_atom; in for_hes()
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H A D | for_jac.hpp | 614 atom_state == start_atom || atom_state == end_atom in for_jac() 704 atom_state = end_atom; in for_jac() 718 atom_state = end_atom; in for_jac()
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/dports/math/cppad/CppAD-20210000.8/include/cppad/local/optimize/ |
H A D | get_par_usage.hpp | 344 { CPPAD_ASSERT_UNKNOWN( atom_state == end_atom ); in get_par_usage() 396 atom_state = end_atom; in get_par_usage() 405 atom_state = end_atom; in get_par_usage()
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H A D | get_op_usage.hpp | 371 atom_state = end_atom; in get_op_usage() 696 if( atom_state == end_atom ) in get_op_usage() 736 atom_state = end_atom; in get_op_usage()
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/dports/devel/arm-none-eabi-gcc492/gcc-4.9.2/gcc/ |
H A D | gcc.c | 5634 && input_suffix[end_atom - atom] == '\0'); in input_suffix_matches() 5646 end_atom - atom) in input_spec_matches() 5657 int len = end_atom - atom; in switch_matches() 5691 int len = end_atom - atom; in mark_matching_switches() 5723 const char *atom, *end_atom; in handle_braces() local 5764 end_atom = NULL; in handle_braces() 5778 end_atom = p; in handle_braces() 5791 || a_is_spectype || atom == end_atom) in handle_braces() 5807 if (atom && atom == end_atom) in handle_braces() 5845 d_end_atom = end_atom; in handle_braces() [all …]
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/dports/lang/gcc48/gcc-4.8.5/gcc/ |
H A D | gcc.c | 5575 && !strncmp (input_suffix, atom, end_atom - atom) in input_suffix_matches() 5576 && input_suffix[end_atom - atom] == '\0'); in input_suffix_matches() 5588 end_atom - atom) in input_spec_matches() 5599 int len = end_atom - atom; in switch_matches() 5633 int len = end_atom - atom; in mark_matching_switches() 5665 const char *atom, *end_atom; in handle_braces() local 5712 end_atom = p; in handle_braces() 5724 || a_is_spectype || atom == end_atom) in handle_braces() 5740 if (atom == end_atom) in handle_braces() 5776 d_end_atom = end_atom; in handle_braces() [all …]
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/dports/devel/mingw32-gcc/gcc-4.8.1/gcc/ |
H A D | gcc.c | 5575 && !strncmp (input_suffix, atom, end_atom - atom) in input_suffix_matches() 5576 && input_suffix[end_atom - atom] == '\0'); in input_suffix_matches() 5588 end_atom - atom) in input_spec_matches() 5599 int len = end_atom - atom; in switch_matches() 5633 int len = end_atom - atom; in mark_matching_switches() 5665 const char *atom, *end_atom; in handle_braces() local 5712 end_atom = p; in handle_braces() 5724 || a_is_spectype || atom == end_atom) in handle_braces() 5740 if (atom == end_atom) in handle_braces() 5776 d_end_atom = end_atom; in handle_braces() [all …]
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/dports/devel/aarch64-none-elf-gcc/gcc-8.4.0/gcc/ |
H A D | gcc.c | 6178 && input_suffix[end_atom - atom] == '\0'); in input_suffix_matches() 6190 end_atom - atom) in input_spec_matches() 6201 int len = end_atom - atom; in switch_matches() 6235 int len = end_atom - atom; in mark_matching_switches() 6267 const char *atom, *end_atom; in handle_braces() local 6310 end_atom = NULL; in handle_braces() 6335 end_atom = p; in handle_braces() 6354 end_atom = ep; in handle_braces() 6368 || a_is_spectype || atom == end_atom) in handle_braces() 6384 if (atom && atom == end_atom) in handle_braces() [all …]
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/dports/lang/gcc9/gcc-9.4.0/gcc/ |
H A D | gcc.c | 6277 && input_suffix[end_atom - atom] == '\0'); in input_suffix_matches() 6289 end_atom - atom) in input_spec_matches() 6300 int len = end_atom - atom; in switch_matches() 6334 int len = end_atom - atom; in mark_matching_switches() 6366 const char *atom, *end_atom; in handle_braces() local 6409 end_atom = NULL; in handle_braces() 6434 end_atom = p; in handle_braces() 6453 end_atom = ep; in handle_braces() 6467 || a_is_spectype || atom == end_atom) in handle_braces() 6483 if (atom && atom == end_atom) in handle_braces() [all …]
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/dports/devel/riscv64-gcc/gcc-8.3.0/gcc/ |
H A D | gcc.c | 6178 && input_suffix[end_atom - atom] == '\0'); in input_suffix_matches() 6190 end_atom - atom) in input_spec_matches() 6201 int len = end_atom - atom; in switch_matches() 6235 int len = end_atom - atom; in mark_matching_switches() 6267 const char *atom, *end_atom; in handle_braces() local 6310 end_atom = NULL; in handle_braces() 6335 end_atom = p; in handle_braces() 6354 end_atom = ep; in handle_braces() 6368 || a_is_spectype || atom == end_atom) in handle_braces() 6384 if (atom && atom == end_atom) in handle_braces() [all …]
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/dports/devel/avr-gcc/gcc-10.2.0/gcc/ |
H A D | gcc.c | 6280 && input_suffix[end_atom - atom] == '\0'); in input_suffix_matches() 6292 end_atom - atom) in input_spec_matches() 6303 int len = end_atom - atom; in switch_matches() 6337 int len = end_atom - atom; in mark_matching_switches() 6369 const char *atom, *end_atom; in handle_braces() local 6412 end_atom = NULL; in handle_braces() 6437 end_atom = p; in handle_braces() 6456 end_atom = ep; in handle_braces() 6470 || a_is_spectype || atom == end_atom) in handle_braces() 6486 if (atom && atom == end_atom) in handle_braces() [all …]
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/dports/lang/gcc11-devel/gcc-11-20211009/gcc/ |
H A D | gcc.c | 6910 && input_suffix[end_atom - atom] == '\0'); in input_suffix_matches() 6922 end_atom - atom) in input_spec_matches() 6933 int len = end_atom - atom; in switch_matches() 6967 int len = end_atom - atom; in mark_matching_switches() 6999 const char *atom, *end_atom; in handle_braces() local 7042 end_atom = NULL; in handle_braces() 7067 end_atom = p; in handle_braces() 7086 end_atom = ep; in handle_braces() 7100 || a_is_spectype || atom == end_atom) in handle_braces() 7116 if (atom && atom == end_atom) in handle_braces() [all …]
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