| /dports/science/fasthenry/fasthenry-3.0wr/src/fasthenry/ |
| H A D | BreakupSeg.c | 6 DivideSegs(length, charges, indsys, is_initial) in DivideSegs() argument
41 BreakupSeg(seg, maxlength, charges, indsys) in BreakupSeg() argument
|
| /dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/Descriptors/ |
| H A D | testEEM.cpp | 68 std::vector<double> charges; in testEEM1() local
151 std::vector<double> charges; in testEEM2() local
|
| /dports/science/py-pyscf/pyscf-2.0.1/examples/solvent/ |
| H A D | 22-with_qmmm.py | 27 charges = (numpy.arange(5) + 1.) * .1 variable
|
| /dports/science/py-pyscf/pyscf-2.0.1/examples/qmmm/ |
| H A D | 22-with_solvent.py | 27 charges = (numpy.arange(5) + 1.) * .1 variable
|
| H A D | 02-mcscf.py | 29 charges = (numpy.arange(5) + 1.) * -.1 variable
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| /dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/MolStandardize/TautomerCatalog/ |
| H A D | TautomerCatalogUtils.h | 42 const std::vector<int>& charges) in TautomerTransform()
|
| /dports/games/cataclysm-dda/Cataclysm-DDA-0.F/data/json/items/comestibles/ |
| H A D | seed.json | 12 "charges": 4, number
34 "charges": 2, number
45 "charges": 2, number
145 "charges": 2, number
197 "charges": 8, number
262 "charges": 2, number
272 "charges": 2, number
316 "charges": 6, number
384 "charges": 2, number
432 "charges": 2, number
[all …]
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| H A D | nuts.json | 21 "charges": 4, number
63 "charges": 4, number
98 "charges": 4, number
151 "charges": 4, number
174 "charges": 4, number
207 "charges": 4, number
230 "charges": 4 number
250 "charges": 4, number
282 "charges": 4, number
316 "charges": 4, number
[all …]
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| H A D | spice.json | 18 "charges": 50, number
91 "charges": 71 number
104 "charges": 66 number
121 "charges": 20, number
142 "charges": 10, number
|
| /dports/games/cataclysm-dda-tiles/Cataclysm-DDA-0.F/data/json/items/comestibles/ |
| H A D | seed.json | 12 "charges": 4, number
34 "charges": 2, number
45 "charges": 2, number
145 "charges": 2, number
197 "charges": 8, number
262 "charges": 2, number
272 "charges": 2, number
316 "charges": 6, number
384 "charges": 2, number
432 "charges": 2, number
[all …]
|
| H A D | nuts.json | 21 "charges": 4, number
63 "charges": 4, number
98 "charges": 4, number
151 "charges": 4, number
174 "charges": 4, number
207 "charges": 4, number
230 "charges": 4 number
250 "charges": 4, number
282 "charges": 4, number
316 "charges": 4, number
[all …]
|
| H A D | spice.json | 18 "charges": 50, number
91 "charges": 71 number
104 "charges": 66 number
121 "charges": 20, number
142 "charges": 10, number
|
| /dports/science/lammps/lammps-stable_29Sep2021/src/PLUMED/ |
| H A D | fix_plumed.h | 54 double *charges; // array of charges for local atoms variable
|
| /dports/games/cataclysm-dda/Cataclysm-DDA-0.F/data/json/npcs/isherwood_farm/ |
| H A D | NPC_Jack_Isherwood.json | 99 { "item": "veggy_pickled", "prob": 50, "charges": 2, "container-item": "jar_glass_sealed" }, number
100 { "item": "sauerkraut", "prob": 50, "charges": 4, "container-item": "jar_glass_sealed" }, number
101 { "item": "meat_pickled", "prob": 50, "charges": 2, "container-item": "jar_glass_sealed" }, number
102 { "item": "fish_pickled", "prob": 60, "charges": 2, "container-item": "jar_glass_sealed" }, number
103 { "item": "meat_canned", "prob": 40, "charges": 12, "container-item": "jar_3l_glass_sealed" }, number
104 … { "item": "veggy_canned", "prob": 40, "charges": 12, "container-item": "jar_3l_glass_sealed" }, number
105 … { "item": "apple_canned", "prob": 40, "charges": 12, "container-item": "jar_3l_glass_sealed" }, number
106 { "item": "can_tomato", "prob": 40, "charges": 12, "container-item": "jar_3l_glass_sealed" }, number
107 … { "item": "fish_pickled", "prob": 40, "charges": 12, "container-item": "jar_3l_glass_sealed" }, number
111 { "item": "sauce_red", "prob": 40, "charges": 12, "container-item": "jar_3l_glass_sealed" }, number
[all …]
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| /dports/games/cataclysm-dda-tiles/Cataclysm-DDA-0.F/data/mods/More_Locations/ |
| H A D | terrain.json | 64 { "item": "cable", "charges": [ 0, 4 ] }, array
73 { "item": "cable", "charges": [ 4, 8 ] }, array
96 { "item": "cable", "charges": [ 0, 4 ] }, array
105 { "item": "cable", "charges": [ 4, 8 ] }, array
127 { "item": "cable", "charges": [ 0, 4 ] }, array
136 { "item": "cable", "charges": [ 4, 8 ] }, array
158 { "item": "cable", "charges": [ 0, 4 ] }, array
167 { "item": "cable", "charges": [ 4, 8 ] }, array
191 { "item": "cable", "charges": [ 4, 6 ] }, array
233 { "item": "cable", "charges": [ 0, 4 ] }, array
[all …]
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| /dports/games/cataclysm-dda-tiles/Cataclysm-DDA-0.F/data/json/npcs/isherwood_farm/ |
| H A D | NPC_Jack_Isherwood.json | 99 { "item": "veggy_pickled", "prob": 50, "charges": 2, "container-item": "jar_glass_sealed" }, number
100 { "item": "sauerkraut", "prob": 50, "charges": 4, "container-item": "jar_glass_sealed" }, number
101 { "item": "meat_pickled", "prob": 50, "charges": 2, "container-item": "jar_glass_sealed" }, number
102 { "item": "fish_pickled", "prob": 60, "charges": 2, "container-item": "jar_glass_sealed" }, number
103 { "item": "meat_canned", "prob": 40, "charges": 12, "container-item": "jar_3l_glass_sealed" }, number
104 … { "item": "veggy_canned", "prob": 40, "charges": 12, "container-item": "jar_3l_glass_sealed" }, number
105 … { "item": "apple_canned", "prob": 40, "charges": 12, "container-item": "jar_3l_glass_sealed" }, number
106 { "item": "can_tomato", "prob": 40, "charges": 12, "container-item": "jar_3l_glass_sealed" }, number
107 … { "item": "fish_pickled", "prob": 40, "charges": 12, "container-item": "jar_3l_glass_sealed" }, number
111 { "item": "sauce_red", "prob": 40, "charges": 12, "container-item": "jar_3l_glass_sealed" }, number
[all …]
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| /dports/games/cataclysm-dda/Cataclysm-DDA-0.F/data/mods/More_Locations/ |
| H A D | terrain.json | 64 { "item": "cable", "charges": [ 0, 4 ] }, array
73 { "item": "cable", "charges": [ 4, 8 ] }, array
96 { "item": "cable", "charges": [ 0, 4 ] }, array
105 { "item": "cable", "charges": [ 4, 8 ] }, array
127 { "item": "cable", "charges": [ 0, 4 ] }, array
136 { "item": "cable", "charges": [ 4, 8 ] }, array
158 { "item": "cable", "charges": [ 0, 4 ] }, array
167 { "item": "cable", "charges": [ 4, 8 ] }, array
191 { "item": "cable", "charges": [ 4, 6 ] }, array
233 { "item": "cable", "charges": [ 0, 4 ] }, array
[all …]
|
| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | cp_ddapc_forces.F | 74 … factor, multipole_section, cell, particle_set, radii, dq, charges) argument
85 REAL(KIND=dp), DIMENSION(:), OPTIONAL, POINTER :: charges local
241 SUBROUTINE cp_decpl_ddapc_forces(qs_env, M, charges, dq, d_el, particle_set) argument
244 REAL(KIND=dp), DIMENSION(:), POINTER :: charges local
334 charges, energy_res) argument
338 REAL(KIND=dp), DIMENSION(:), POINTER :: charges local
396 SUBROUTINE restraint_functional_force(qs_env, ddapc_restraint_control, dq, charges, & argument
402 REAL(KIND=dp), DIMENSION(:), POINTER :: charges local
470 radii, dq, charges) argument
477 REAL(KIND=dp), DIMENSION(:), OPTIONAL, POINTER :: charges local
|
| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | cp_ddapc_forces.F | 74 … factor, multipole_section, cell, particle_set, radii, dq, charges) argument
85 REAL(KIND=dp), DIMENSION(:), OPTIONAL, POINTER :: charges local
241 SUBROUTINE cp_decpl_ddapc_forces(qs_env, M, charges, dq, d_el, particle_set) argument
244 REAL(KIND=dp), DIMENSION(:), POINTER :: charges local
334 charges, energy_res) argument
338 REAL(KIND=dp), DIMENSION(:), POINTER :: charges local
396 SUBROUTINE restraint_functional_force(qs_env, ddapc_restraint_control, dq, charges, & argument
402 REAL(KIND=dp), DIMENSION(:), POINTER :: charges local
470 radii, dq, charges) argument
477 REAL(KIND=dp), DIMENSION(:), OPTIONAL, POINTER :: charges local
|
| /dports/games/cataclysm-dda/Cataclysm-DDA-0.F/data/mods/Aftershock/items/comestibles/ |
| H A D | comestibles.json | 10 "charges": 2, number
53 "charges": 1, number
71 "charges": 1, number
|
| /dports/games/cataclysm-dda-tiles/Cataclysm-DDA-0.F/data/mods/Aftershock/items/comestibles/ |
| H A D | comestibles.json | 10 "charges": 2, number
53 "charges": 1, number
71 "charges": 1, number
|
| /dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/PartialCharges/ |
| H A D | GasteigerCharges.cpp | 33 void splitChargeConjugated(const ROMol &mol, DOUBLE_VECT &charges) { in splitChargeConjugated()
103 void computeGasteigerCharges(const ROMol &mol, std::vector<double> &charges, in computeGasteigerCharges()
|
| /dports/games/cataclysm-dda-tiles/Cataclysm-DDA-0.F/data/mods/More_Locations/secret_doors/ |
| H A D | secret_door_terrain.json | 22 { "item": "nail", "charges": [ 4, 12 ] }, array
47 { "item": "rock", "charges": [ 1, 5 ] }, array
72 { "item": "rock", "charges": [ 1, 5 ] }, array
97 { "item": "nail", "charges": [ 4, 12 ] }, array
122 { "item": "nail", "charges": [ 4, 12 ] }, array
147 { "item": "scrap", "charges": [ 4, 12 ] } array
171 { "item": "scrap", "charges": [ 4, 12 ] } array
195 { "item": "nail", "charges": [ 4, 12 ] }, array
220 { "item": "nail", "charges": [ 4, 12 ] }, array
244 { "item": "nail", "charges": [ 4, 12 ] }, array
[all …]
|
| /dports/games/cataclysm-dda/Cataclysm-DDA-0.F/data/mods/More_Locations/secret_doors/ |
| H A D | secret_door_terrain.json | 22 { "item": "nail", "charges": [ 4, 12 ] }, array
47 { "item": "rock", "charges": [ 1, 5 ] }, array
72 { "item": "rock", "charges": [ 1, 5 ] }, array
97 { "item": "nail", "charges": [ 4, 12 ] }, array
122 { "item": "nail", "charges": [ 4, 12 ] }, array
147 { "item": "scrap", "charges": [ 4, 12 ] } array
171 { "item": "scrap", "charges": [ 4, 12 ] } array
195 { "item": "nail", "charges": [ 4, 12 ] }, array
220 { "item": "nail", "charges": [ 4, 12 ] }, array
244 { "item": "nail", "charges": [ 4, 12 ] }, array
[all …]
|
| /dports/games/cataclysm-dda/Cataclysm-DDA-0.F/data/json/furniture_and_terrain/ |
| H A D | terrain-windows.json | 81 { "item": "nail", "charges": [ 3, 4 ] }, array
215 { "item": "nail", "charges": [ 3, 4 ] }, array
267 { "item": "nail", "charges": [ 3, 4 ] }, array
307 { "item": "nail", "charges": [ 3, 4 ] }, array
399 { "item": "nail", "charges": [ 0, 5 ] }, array
963 { "item": "nail", "charges": [ 3, 4 ] }, array
1015 { "item": "nail", "charges": [ 3, 4 ] }, array
1055 { "item": "nail", "charges": [ 3, 4 ] }, array
1081 { "item": "nail", "charges": [ 3, 4 ] }, array
1127 { "item": "nail", "charges": [ 3, 4 ] }, array
[all …]
|