Changeset 8d56a6 for tests/Python
- Timestamp:
- Jun 21, 2018, 8:31:25 AM (7 years ago)
- Branches:
- Candidate_v1.6.1, Candidate_v1.7.0, ChemicalSpaceEvaluator, stable
- Children:
- d83d64, f5ea10
- Parents:
- 3e334e (diff), 4fc0ea (diff)
Note: this is a merge changeset, the changes displayed below correspond to the merge itself.
Use the(diff)links above to see all the changes relative to each parent. - Location:
- tests/Python
- Files:
-
- 11 edited
-
AllActions/moltest.py (modified) (1 diff)
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AllActions/moltest_check.py (modified) (1 diff)
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AllActions/options.dat (modified) (3 diffs)
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AllActions/testsuite-python-allactions.at (modified) (1 diff)
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AllActions/testsuite-python-options_dat.at (modified) (1 diff)
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BoxMaker/testsuite-python-boxmaker.at (modified) (1 diff)
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ForceAnnealing/post/five_carbon_test_bondgraph.data (modified) (1 diff)
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ForceAnnealing/post/five_carbon_test_no-bondgraph.data (modified) (1 diff)
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ForceAnnealing/post/two_carbon_test_bondgraph.data (modified) (1 diff)
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ForceAnnealing/post/two_carbon_test_no-bondgraph.data (modified) (1 diff)
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ReturnValueActions/testsuite-python-returnvalueactions.at (modified) (1 diff)
Legend:
- Unmodified
- Added
- Removed
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tests/Python/AllActions/moltest.py
r3e334e r8d56a6 39 39 def ParseParameters(docstring): 40 40 result = [] 41 params = re.findall(r'\(str\)([- a-zA-Z]*)', docstring)41 params = re.findall(r'\(str\)([-_a-zA-Z]*)', docstring) 42 42 43 43 for param in params: -
tests/Python/AllActions/moltest_check.py
r3e334e r8d56a6 24 24 def CheckParameters(docstring): 25 25 result = 0 26 params = re.findall(r'\(str\)([- a-zA-Z]*)', docstring)26 params = re.findall(r'\(str\)([-_a-zA-Z]*)', docstring) 27 27 28 28 for param in params: -
tests/Python/AllActions/options.dat
r3e334e r8d56a6 1 1 #key value 2 add -atom "1"3 add -empty-boundary "5,5,5"4 Alignment -Axis "0,0,1"5 angle -x "0."6 angle -x "0"7 angle -y "0."8 angle -y "0"9 angle -z "0 "10 angle -z "0."11 angle -z "0"2 add_atom "1" 3 add_empty_boundary "5,5,5" 4 Alignment_Axis "0,0,1" 5 angle_x "0." 6 angle_x "0" 7 angle_y "0." 8 angle_y "0" 9 angle_z "0 " 10 angle_z "0." 11 angle_z "0" 12 12 axis "0 0 1" 13 13 axis "0 1 0" 14 14 axis "1 2 1" 15 bin -end "10"16 bin -end "20"17 bin -end "359"18 bin -end "359.5"19 bin -end "5"20 bin -output-file "bin_output-10.csv"21 bin -output-file "bin_output-20.csv"22 bin -output-file "bin_output-5.csv"23 bin -output-file "bin_output.csv"24 bin -output-file "emptybox_histogram.dat"25 bin -output-file "hydrogenbox_histogram.dat"26 bin -output-file "waterbox_histogram.dat"27 bin -output-file "waterbox-mirrored_histogram.dat"28 bin -start "0"29 bin -start "-0.5"30 bin -start "10"31 bin -start "5"32 bin -width "1."33 bond -degree "1"34 bond -file "bond.dat"15 bin_end "10" 16 bin_end "20" 17 bin_end "359" 18 bin_end "359.5" 19 bin_end "5" 20 bin_output_file "bin_output-10.csv" 21 bin_output_file "bin_output-20.csv" 22 bin_output_file "bin_output-5.csv" 23 bin_output_file "bin_output.csv" 24 bin_output_file "emptybox_histogram.dat" 25 bin_output_file "hydrogenbox_histogram.dat" 26 bin_output_file "waterbox_histogram.dat" 27 bin_output_file "waterbox-mirrored_histogram.dat" 28 bin_start "0" 29 bin_start "-0.5" 30 bin_start "10" 31 bin_start "5" 32 bin_width "1." 33 bond_degree "1" 34 bond_file "bond.dat" 35 35 bondside "1" 36 bond -table "table.dat"37 calculate -bounding-box ""38 calculate -molar-mass ""36 bond_table "table.dat" 37 calculate_bounding_box "" 38 calculate_molar_mass "" 39 39 center "10. 10. 10." 40 center -in-box "10 0 0 10 0 10"41 change -bond-angle "100."42 change -box "10 0 0 10 0 10"43 change -element "1"44 change -molname "water"45 convex -envelope "50."46 convex -file "convexfile"40 center_in_box "10 0 0 10 0 10" 41 change_bond_angle "100." 42 change_box "10 0 0 10 0 10" 43 change_element "1" 44 change_molname "water" 45 convex_envelope "50." 46 convex_file "convexfile" 47 47 coordinates "1,0,0" 48 copy -molecule "0"48 copy_molecule "0" 49 49 count "12" 50 create -micelle "200"51 damping -factor "0.5"52 default -molname "molname"50 create_micelle "200" 51 damping_factor "0.5" 52 default_molname "molname" 53 53 deltat "0.01" 54 54 density "1.0" 55 depth -first-search "2."56 dipole -angular-correlation "H2O"55 depth_first_search "2." 56 dipole_angular_correlation "H2O" 57 57 distance "1.55" 58 58 distances "3.1 3.1 3.1" 59 59 distances "3.1 3.1 3.1" 60 distance -to-boundary "1."61 distance -to-molecule "1.5"62 distance -to-molecule "2.1"63 distance -to-vector "named_vector"64 domain -position "0. 0. 0."65 domain -position "0 0 0"66 domain -position "10. 10. 10."60 distance_to_boundary "1." 61 distance_to_molecule "1.5" 62 distance_to_molecule "2.1" 63 distance_to_vector "named_vector" 64 domain_position "0. 0. 0." 65 domain_position "0 0 0" 66 domain_position "10. 10. 10." 67 67 DoCyclesFull "0" 68 68 DoLongrange "0" … … 73 73 DoSmearElectronicCharges "0" 74 74 DoValenceOnly "0" 75 element -db "./"75 element_db "./" 76 76 elements "1" 77 77 elements "1 8" 78 end -step "1"79 enforce -net-zero-charge "0"78 end_step "1" 79 enforce_net_zero_charge "0" 80 80 ExcludeHydrogen "1" 81 81 fastparsing "1" 82 82 filename "test.exttypes" 83 fill -molecule "filler.xyz"84 fill -void "hydrogen.xyz"85 fill -void "water.data"86 fill -void "water.xyz"87 forces -file "test.forces"88 fragment -charges "1 1"89 fragment -executable "mpqc"90 fragment -jobs "Job00.in"91 fragment -molecule "./"92 fragment -path "test/"93 fragment -prefix "BondFragment"94 grid -level "5"83 fill_molecule "filler.xyz" 84 fill_void "hydrogen.xyz" 85 fill_void "water.data" 86 fill_void "water.xyz" 87 forces_file "test.forces" 88 fragment_charges "1 1" 89 fragment_executable "mpqc" 90 fragment_jobs "Job00.in" 91 fragment_molecule "./" 92 fragment_path "test/" 93 fragment_prefix "BondFragment" 94 grid_level "5" 95 95 help "help" 96 id -mapping "1"96 id_mapping "1" 97 97 input "test.data" 98 input -to-vector "named_vector"99 inter -order "2"100 interpolation -degree "5"101 interpolation -steps "9"102 keep -bondgraph "1"103 keep -fixed-CenterOfMass "0"98 input_to_vector "named_vector" 99 inter_order "2" 100 interpolation_degree "5" 101 interpolation_steps "9" 102 keep_bondgraph "1" 103 keep_fixed_CenterOfMass "0" 104 104 load "test.data" 105 load -session "test.py"105 load_session "test.py" 106 106 MaxDistance "-1" 107 max -distance "0"108 max -meshwidth "0.3"109 mesh -offset "0.5,0.5,0.5"110 mesh -size "10,10,10"111 min -distance "1."112 mirror -atoms "1.,1.,1."113 molecule -by-id "0"114 near -field-cells "3"115 nonconvex -envelope "25"116 nonconvex -file "NonConvexEnvelope"117 nonconvex -file "nonconvexfile"107 max_distance "0" 108 max_meshwidth "0.3" 109 mesh_offset "0.5,0.5,0.5" 110 mesh_size "10,10,10" 111 min_distance "1." 112 mirror_atoms "1.,1.,1." 113 molecule_by_id "0" 114 near_field_cells "3" 115 nonconvex_envelope "25" 116 nonconvex_file "NonConvexEnvelope" 117 nonconvex_file "nonconvexfile" 118 118 offset "0" 119 119 offset "1" 120 120 order "2" 121 output -as "store.conf"122 output -as "store.data"123 output -as "store.pdb"124 output -as "store.xyz"125 output -as "test.in"126 output -every-step "1"127 output -file "emptybox_values.dat"128 output -file "hydrogenbox_values.dat"129 output -file "output-10.csv"130 output -file "output-20.csv"131 output -file "output-5.csv"132 output -file "output.csv"133 output -file "waterbox-mirrored_values.dat"134 output -file "waterbox_values.dat"135 output -types "xyz"136 output -types "xyz mpqc"137 parse -atom-fragments "atomfragments.dat"138 parse -fragment-results "results.dat"139 parse -homologies "homology.dat"140 parse -particle-parameters "water.particles"141 parse -potentials "water.potentials"142 parse -state-files "1"143 parse -tremolo-potentials "argon.potentials"144 parse -tremolo-potentials "tensid.potentials"145 parser -parameters "mpqc"146 parser -parameters "psi3"121 output_as "store.conf" 122 output_as "store.data" 123 output_as "store.pdb" 124 output_as "store.xyz" 125 output_as "test.in" 126 output_every_step "1" 127 output_file "emptybox_values.dat" 128 output_file "hydrogenbox_values.dat" 129 output_file "output-10.csv" 130 output_file "output-20.csv" 131 output_file "output-5.csv" 132 output_file "output.csv" 133 output_file "waterbox-mirrored_values.dat" 134 output_file "waterbox_values.dat" 135 output_types "xyz" 136 output_types "xyz mpqc" 137 parse_atom_fragments "atomfragments.dat" 138 parse_fragment_results "results.dat" 139 parse_homologies "homology.dat" 140 parse_particle_parameters "water.particles" 141 parse_potentials "water.potentials" 142 parse_state_files "1" 143 parse_tremolo_potentials "argon.potentials" 144 parse_tremolo_potentials "tensid.potentials" 145 parser_parameters "mpqc" 146 parser_parameters "psi3" 147 147 periodic "0" 148 plane -offset "5."149 plane -to-vector "named_vector"148 plane_offset "5." 149 plane_to_vector "named_vector" 150 150 position "0 0 0" 151 151 position "0 0 1" … … 157 157 position "7.283585982 3.275186040 3.535886037" 158 158 position "9.78 2.64 2.64" 159 position -to-vector "named_vector"160 potential -charges "1 1"161 potential -type "morse"159 position_to_vector "named_vector" 160 potential_charges "1 1" 161 potential_type "morse" 162 162 radius "20." 163 random -atom-displacement "0."164 random -molecule-displacement "0."165 random -number-distribution-parameters "max=20;"166 random -number-engine-parameters "seed=2;"167 random -perturbation "0.1"168 remove -geometry "named_vector"169 repeat -box "1 1 1"163 random_atom_displacement "0." 164 random_molecule_displacement "0." 165 random_number_distribution_parameters "max=20;" 166 random_number_engine_parameters "seed=2;" 167 random_perturbation "0.1" 168 remove_geometry "named_vector" 169 repeat_box "1 1 1" 170 170 reset 1 171 171 reverse "0" 172 rotate -around-bond "90."173 rotate -around-origin "180."174 rotate -around-origin "20."175 rotate -around-origin "360."176 rotate -around-origin "90."177 rotate -around-self "180."178 rotate -around-self "180"179 rotate -around-self "20."180 rotate -around-self "360."181 rotate -around-self "90."182 rotate -to-principal-axis-system "0,0,1"183 save -adjacency "test.adj"184 save -bonds "test.bond"185 save -atom-fragments "atomfragments.dat"186 save -fragment-results "results.dat"187 save -homologies "homology.dat"188 save -particle-parameters "water.particles"189 save -potentials "water.potentials"190 save -selected-atoms "testsave.xyz"191 save -selected-atoms-as-exttypes "test.exttypes"192 save -selected-molecules "testsave.xyz"193 save -temperature "test.ekin"194 scale -box "0.5 1. 0.9"195 select -atom-by-element "1"196 select -atom-by-element "4"197 select -atom-by-id "0"198 select -atom-by-name "H1"199 select -atom-by-order "1"200 select -atoms-inside-cuboid "10 10 10"201 select -atoms-inside-cuboid "2 2 2"202 select -atoms-inside-sphere "0.2"203 select -atoms-inside-sphere "10"204 select -atoms-inside-sphere "7."205 select -molecule-by-id "0"206 select -molecule-by-id "1"207 select -molecule-by-id "4"208 select -molecule-by-order "-1"209 select -molecule-by-order "1"210 select -molecule-by-order "-2"211 select -molecule-by-order "2"212 select -molecules-by-formula "C2H5(OH)"213 select -molecules-by-formula "C6H6"214 select -molecules-by-formula "H2O"215 select -molecules-by-name "water"216 select -shape-by-name "sphere2"217 server -address "127.0.0.1"218 server -port "1026"219 session -type "cli"220 set -bond-degree "1"221 set -boundary-conditions "Wrap, Wrap, Wrap"222 set -max-iterations "10"223 set -parser-parameters "basis = 4-31G"224 set -parser-parameters "basis = 4-31G;maxiter=499;theory=CLKS;"225 set -parser-parameters "maxiter = 499"226 set -parser-parameters "theory=CLKS"227 set -parser-parameters "wfn=scf"228 set -parser-parameters "ref=uhf"229 set -output "tremolo"230 set -random-number-distribution "uniform_int"231 set -random-number-engine "lagged_fibonacci607"232 set -threshold "1e-6"233 set -tremolo-atomdata "ATOMDATA type id x=3"234 set -world-time "10"235 shape -name "sphere1"236 shape -op "AND"237 shape -type "sphere"172 rotate_around_bond "90." 173 rotate_around_origin "180." 174 rotate_around_origin "20." 175 rotate_around_origin "360." 176 rotate_around_origin "90." 177 rotate_around_self "180." 178 rotate_around_self "180" 179 rotate_around_self "20." 180 rotate_around_self "360." 181 rotate_around_self "90." 182 rotate_to_principal_axis_system "0,0,1" 183 save_adjacency "test.adj" 184 save_bonds "test.bond" 185 save_atom_fragments "atomfragments.dat" 186 save_fragment_results "results.dat" 187 save_homologies "homology.dat" 188 save_particle_parameters "water.particles" 189 save_potentials "water.potentials" 190 save_selected_atoms "testsave.xyz" 191 save_selected_atoms_as_exttypes "test.exttypes" 192 save_selected_molecules "testsave.xyz" 193 save_temperature "test.ekin" 194 scale_box "0.5 1. 0.9" 195 select_atom_by_element "1" 196 select_atom_by_element "4" 197 select_atom_by_id "0" 198 select_atom_by_name "H1" 199 select_atom_by_order "1" 200 select_atoms_inside_cuboid "10 10 10" 201 select_atoms_inside_cuboid "2 2 2" 202 select_atoms_inside_sphere "0.2" 203 select_atoms_inside_sphere "10" 204 select_atoms_inside_sphere "7." 205 select_molecule_by_id "0" 206 select_molecule_by_id "1" 207 select_molecule_by_id "4" 208 select_molecule_by_order "-1" 209 select_molecule_by_order "1" 210 select_molecule_by_order "-2" 211 select_molecule_by_order "2" 212 select_molecules_by_formula "C2H5(OH)" 213 select_molecules_by_formula "C6H6" 214 select_molecules_by_formula "H2O" 215 select_molecules_by_name "water" 216 select_shape_by_name "sphere2" 217 server_address "127.0.0.1" 218 server_port "1026" 219 session_type "cli" 220 set_bond_degree "1" 221 set_boundary_conditions "Wrap, Wrap, Wrap" 222 set_max_iterations "10" 223 set_parser_parameters "basis = 4-31G" 224 set_parser_parameters "basis = 4-31G;maxiter=499;theory=CLKS;" 225 set_parser_parameters "maxiter = 499" 226 set_parser_parameters "theory=CLKS" 227 set_parser_parameters "wfn=scf" 228 set_parser_parameters "ref=uhf" 229 set_output "tremolo" 230 set_random_number_distribution "uniform_int" 231 set_random_number_engine "lagged_fibonacci607" 232 set_threshold "1e-6" 233 set_tremolo_atomdata "ATOMDATA type id x=3" 234 set_world_time "10" 235 shape_name "sphere1" 236 shape_op "AND" 237 shape_type "sphere" 238 238 skiplines "1" 239 239 skiplines "2" 240 start -step "0"240 start_step "0" 241 241 steps "5" 242 step -world-time "1"243 store -grids "0"244 store -saturated-fragment "BondFragment"245 store -session "test.sh"246 stretch -bond "1.5"242 step_world_time "1" 243 store_grids "0" 244 store_saturated_fragment "BondFragment" 245 store_session "test.sh" 246 stretch_bond "1.5" 247 247 stretch "1. 1. 1." 248 stretch -shapes "1. 2. 3."249 take -best-of "5"250 tesselation -radius "5."251 time -step-zero "0"252 training -file "training.dat"253 translate -atoms "1. 0. 0."254 translate -shapes "1. 2. 3."248 stretch_shapes "1. 2. 3." 249 take_best_of "5" 250 tesselation_radius "5." 251 time_step_zero "0" 252 training_file "training.dat" 253 translate_atoms "1. 0. 0." 254 translate_shapes "1. 2. 3." 255 255 translation "0. 0. 0." 256 unselect -atom-by-element "1"257 unselect -atom-by-element "4"258 unselect -atom-by-id "0"259 unselect -atom-by-name "H1"260 unselect -atom-by-order "1"261 unselect -atoms-inside-cuboid "10 10 10"262 unselect -atoms-inside-cuboid "2 2 2"263 unselect -atoms-inside-sphere "10"264 unselect -atoms-inside-sphere "7."265 unselect -molecule-by-id "0"266 unselect -molecule-by-id "4"267 unselect -molecule-by-order "-1"268 unselect -molecule-by-order "1"269 unselect -molecule-by-order "-2"270 unselect -molecule-by-order "2"271 unselect -molecules-by-formula "C2H5(OH)"272 unselect -molecules-by-formula "C3H8"273 unselect -molecules-by-formula "C6H6"274 unselect -molecules-by-formula "H2O"275 unselect -molecules-by-name "water"276 unselect -shape-by-name "cube42"277 use -bondgraph "1"256 unselect_atom_by_element "1" 257 unselect_atom_by_element "4" 258 unselect_atom_by_id "0" 259 unselect_atom_by_name "H1" 260 unselect_atom_by_order "1" 261 unselect_atoms_inside_cuboid "10 10 10" 262 unselect_atoms_inside_cuboid "2 2 2" 263 unselect_atoms_inside_sphere "10" 264 unselect_atoms_inside_sphere "7." 265 unselect_molecule_by_id "0" 266 unselect_molecule_by_id "4" 267 unselect_molecule_by_order "-1" 268 unselect_molecule_by_order "1" 269 unselect_molecule_by_order "-2" 270 unselect_molecule_by_order "2" 271 unselect_molecules_by_formula "C2H5(OH)" 272 unselect_molecules_by_formula "C3H8" 273 unselect_molecules_by_formula "C6H6" 274 unselect_molecules_by_formula "H2O" 275 unselect_molecules_by_name "water" 276 unselect_shape_by_name "cube42" 277 use_bondgraph "1" 278 278 UseImplicitCharges "1" 279 279 verbose "3" 280 verlet -integration "forces.dat"280 verlet_integration "forces.dat" -
tests/Python/AllActions/testsuite-python-allactions.at
r3e334e r8d56a6 16 16 # along with this program. If not, see <http://www.gnu.org/licenses/>. 17 17 # 18 #19 # MoleCuilder - creates and alters molecular systems20 # Copyright (C) 2008-2012 University of Bonn21 #22 # This program is free software: you can redistribute it and/or modify23 # it under the terms of the GNU General Public License as published by24 # the Free Software Foundation, either version 3 of the License, or25 # (at your option) any later version.26 #27 # This program is distributed in the hope that it will be useful,28 # but WITHOUT ANY WARRANTY; without even the implied warranty of29 # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the30 # GNU General Public License for more details.31 #32 # You should have received a copy of the GNU General Public License33 # along with this program. If not, see <http://www.gnu.org/licenses/>.34 18 # 35 19 # AllActions -
tests/Python/AllActions/testsuite-python-options_dat.at
r3e334e r8d56a6 17 17 # 18 18 # 19 # MoleCuilder - creates and alters molecular systems20 # Copyright (C) 2008-2012 University of Bonn21 #22 # This program is free software: you can redistribute it and/or modify23 # it under the terms of the GNU General Public License as published by24 # the Free Software Foundation, either version 3 of the License, or25 # (at your option) any later version.26 #27 # This program is distributed in the hope that it will be useful,28 # but WITHOUT ANY WARRANTY; without even the implied warranty of29 # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the30 # GNU General Public License for more details.31 #32 # You should have received a copy of the GNU General Public License33 # along with this program. If not, see <http://www.gnu.org/licenses/>.34 19 # 35 20 AT_SETUP([Python externalization - Completeness of default options]) -
tests/Python/BoxMaker/testsuite-python-boxmaker.at
r3e334e r8d56a6 17 17 # 18 18 # 19 # MoleCuilder - creates and alters molecular systems20 # Copyright (C) 2008-2012 University of Bonn21 #22 # This program is free software: you can redistribute it and/or modify23 # it under the terms of the GNU General Public License as published by24 # the Free Software Foundation, either version 3 of the License, or25 # (at your option) any later version.26 #27 # This program is distributed in the hope that it will be useful,28 # but WITHOUT ANY WARRANTY; without even the implied warranty of29 # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the30 # GNU General Public License for more details.31 #32 # You should have received a copy of the GNU General Public License33 # along with this program. If not, see <http://www.gnu.org/licenses/>.34 #35 19 # BoxMaker 36 20 -
tests/Python/ForceAnnealing/post/five_carbon_test_bondgraph.data
r3e334e r8d56a6 2 2 # Box 20 0 0 0 20 0 0 0 20 3 3 C 1 6 10 10 0 0 0 0 0 0 2 0 0 0 4 C 2 7.6 10 10 0 0 0 -0.26458 90 0 1 3 0 05 C 3 8.7 10 10 0 0 0 0.529177 0 0 2 4 0 06 C 4 10.8 10 10 0 0 0 -0.26458 90 0 3 5 0 04 C 2 7.6 10 10 0 0 0 -0.2645886245 0 0 1 3 0 0 5 C 3 8.7 10 10 0 0 0 0.529177249 0 0 2 4 0 0 6 C 4 10.8 10 10 0 0 0 -0.2645886245 0 0 3 5 0 0 7 7 C 5 12.4 10 10 0 0 0 0 0 0 4 0 0 0 8 8 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 9 C 1 6 10 10 0 0 0 -0.014002 0 0 2 0 0 010 C 2 7.57354 10 10 0 0 0 -0.2085810 0 1 3 0 011 C 3 8.7529 2 10 10 0 0 0 0.4451440 0 2 4 0 012 C 4 10.7735 10 10 0 0 0 -0.2085380 0 3 5 0 013 C 5 12.4 10 10 0 0 0 -0.014023 20 0 4 0 0 09 C 1 6 10 10 0 0 0 -0.01400203001 0 0 2 0 0 0 10 C 2 7.573541138 10 10 0 0 0 -0.2085805045 0 0 1 3 0 0 11 C 3 8.752917725 10 10 0 0 0 0.4451439019 0 0 2 4 0 0 12 C 4 10.77354114 10 10 0 0 0 -0.2085381703 0 0 3 5 0 0 13 C 5 12.4 10 10 0 0 0 -0.0140231971 0 0 4 0 0 0 14 14 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 15 C 1 6.027 2 10 10 0 0 0 -0.02696160 0 2 0 0 016 C 2 7.57625 10 10 0 0 0 -0.1561810 0 1 3 0 017 C 3 8.8301 6 10 10 0 0 0 0.330540 0 2 4 0 018 C 4 10.7087 10 10 0 0 0 -0.1172870 0 3 5 0 019 C 5 12.3656 10 10 0 0 0 -0.03011020 0 4 0 0 015 C 1 6.027199335 10 10 0 0 0 -0.02696158084 0 0 2 0 0 0 16 C 2 7.576250382 10 10 0 0 0 -0.1561813733 0 0 1 3 0 0 17 C 3 8.830155508 10 10 0 0 0 0.330539985 0 0 2 4 0 0 18 C 4 10.70871232 10 10 0 0 0 -0.1172868455 0 0 3 5 0 0 19 C 5 12.36563995 10 10 0 0 0 -0.03011018547 0 0 4 0 0 0 20 20 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 21 C 1 6.0411 4 10 10 0 0 0 -0.008069950 0 2 0 0 022 C 2 7.6258 9 10 10 0 0 0 -0.1475880 0 1 3 0 023 C 3 8.93174 10 10 0 0 0 0.2258580 0 2 4 0 024 C 4 10.664 4 10 10 0 0 0 -0.03707420 0 3 5 0 025 C 5 12.327 10 10 0 0 0 -0.03312650 0 4 0 0 021 C 1 6.041137682 10 10 0 0 0 -0.008069953047 0 0 2 0 0 0 22 C 2 7.625889662 10 10 0 0 0 -0.1475875347 0 0 1 3 0 0 23 C 3 8.931740124 10 10 0 0 0 0.2258581416 0 0 2 4 0 0 24 C 4 10.66435633 10 10 0 0 0 -0.03707415806 0 0 3 5 0 0 25 C 5 12.32700764 10 10 0 0 0 -0.03312649579 0 0 4 0 0 0 26 26 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 27 C 1 6.06597 10 10 0 0 0 -0.03324290 0 2 0 0 028 C 2 7.60315 10 10 0 0 0 -0.07649260 0 1 3 0 029 C 3 8.9957 8 10 10 0 0 0 0.1294840 0 2 4 0 030 C 4 10.6331 10 10 0 0 0 0.0122663 0 0 3 5 0 031 C 5 12.2936 10 10 0 0 0 -0.03201520 0 4 0 0 027 C 1 6.065974524 10 10 0 0 0 -0.03324291478 0 0 2 0 0 0 28 C 2 7.603151337 10 10 0 0 0 -0.07649257134 0 0 1 3 0 0 29 C 3 8.995775962 10 10 0 0 0 0.1294843811 0 0 2 4 0 0 30 C 4 10.63311302 10 10 0 0 0 0.01226632863 0 0 3 5 0 0 31 C 5 12.29361323 10 10 0 0 0 -0.03201522356 0 0 4 0 0 0 32 32 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 33 C 1 6.0597 7 10 10 0 0 0 -0.02564920 0 2 0 0 034 C 2 7.611 3 10 10 0 0 0 -0.07062930 0 1 3 0 035 C 3 9.0293 6 10 10 0 0 0 0.09402420 0 2 4 0 036 C 4 10.6251 10 10 0 0 0 0.02987730 0 3 5 0 037 C 5 12.2773 10 10 0 0 0 -0.02762310 0 4 0 0 033 C 1 6.059768712 10 10 0 0 0 -0.02564922126 0 0 2 0 0 0 34 C 2 7.611296278 10 10 0 0 0 -0.07062928742 0 0 1 3 0 0 35 C 3 9.029355996 10 10 0 0 0 0.0940242136 0 0 2 4 0 0 36 C 4 10.62510996 10 10 0 0 0 0.02987734748 0 0 3 5 0 0 37 C 5 12.27732239 10 10 0 0 0 -0.0276230524 0 0 4 0 0 0 38 38 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 39 C 1 6.0602 9 10 10 0 0 0 -0.03369270 0 2 0 0 040 C 2 7.5966 2 10 10 0 0 0 -0.04247710 0 1 3 0 041 C 3 9.05268 10 10 0 0 0 0.0561775 0 0 2 4 0 042 C 4 10.614 9 10 10 0 0 0 0.0446520 0 3 5 0 043 C 5 12.2615 10 10 0 0 0 -0.02465970 0 4 0 0 039 C 1 6.06028848 10 10 0 0 0 -0.03369271544 0 0 2 0 0 0 40 C 2 7.596617768 10 10 0 0 0 -0.04247705778 0 0 1 3 0 0 41 C 3 9.052682161 10 10 0 0 0 0.05617745675 0 0 2 4 0 0 42 C 4 10.6148573 10 10 0 0 0 0.04465197627 0 0 3 5 0 0 43 C 5 12.26152982 10 10 0 0 0 -0.0246596598 0 0 4 0 0 0 44 44 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 45 C 1 6.0630 7 10 10 0 0 0 -0.03725940 0 2 0 0 046 C 2 7.59266 10 10 0 0 0 -0.03228510 0 1 3 0 047 C 3 9.06124 10 10 0 0 0 0.04835620 0 2 4 0 048 C 4 10.6212 10 10 0 0 0 0.039339 0 0 3 5 0 049 C 5 12.255 5 10 10 0 0 0 -0.01815080 0 4 0 0 045 C 1 6.06306675 10 10 0 0 0 -0.0372593701 0 0 2 0 0 0 46 C 2 7.592660399 10 10 0 0 0 -0.03228510396 0 0 1 3 0 0 47 C 3 9.061240698 10 10 0 0 0 0.04835621701 0 0 2 4 0 0 48 C 4 10.62120295 10 10 0 0 0 0.03933903669 0 0 3 5 0 0 49 C 5 12.25547189 10 10 0 0 0 -0.01815077964 0 0 4 0 0 0 50 50 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 51 C 1 6.0541 3 10 10 0 0 0 -0.03386210 0 2 0 0 052 C 2 7.5901 4 10 10 0 0 0 -0.02625250 0 1 3 0 053 C 3 9.07654 10 10 0 0 0 0.037180 0 2 4 0 054 C 4 10.6332 10 10 0 0 0 0.03462940 0 3 5 0 055 C 5 12.255 3 10 10 0 0 0 -0.01169480 0 4 0 0 051 C 1 6.054126748 10 10 0 0 0 -0.03386205216 0 0 2 0 0 0 52 C 2 7.590136534 10 10 0 0 0 -0.02625248332 0 0 1 3 0 0 53 C 3 9.076542213 10 10 0 0 0 0.03717999351 0 0 2 4 0 0 54 C 4 10.63321219 10 10 0 0 0 0.03462935917 0 0 3 5 0 0 55 C 5 12.2552969 10 10 0 0 0 -0.0116948172 0 0 4 0 0 0 56 56 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 57 C 1 6.0417 4 10 10 0 0 0 -0.02986150 0 2 0 0 058 C 2 7.5853 1 10 10 0 0 0 -0.02157980 0 1 3 0 059 C 3 9.0881 10 10 0 0 0 0.02974510 0 2 4 0 060 C 4 10.6471 10 10 0 0 0 0.02979270 0 3 5 0 061 C 5 12.262 4 10 10 0 0 0 -0.00809641 0 0 4 0 0 057 C 1 6.041738937 10 10 0 0 0 -0.02986147216 0 0 2 0 0 0 58 C 2 7.585308575 10 10 0 0 0 -0.02157984821 0 0 1 3 0 0 59 C 3 9.088102381 10 10 0 0 0 0.02974505317 0 0 2 4 0 0 60 C 4 10.64710577 10 10 0 0 0 0.02979267912 0 0 3 5 0 0 61 C 5 12.26238456 10 10 0 0 0 -0.00809641191 0 0 4 0 0 0 62 62 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 63 C 1 6.03225 10 10 0 0 0 -0.02888780 0 2 0 0 064 C 2 7.5776 6 10 10 0 0 0 -0.01197530 0 1 3 0 065 C 3 9.10044 10 10 0 0 0 0.01692310 0 2 4 0 066 C 4 10.6552 10 10 0 0 0 0.02409870 0 3 5 0 067 C 5 12.255 5 10 10 0 0 0 -0.0001587530 0 4 0 0 063 C 1 6.032254225 10 10 0 0 0 -0.02888778602 0 0 2 0 0 0 64 C 2 7.577655258 10 10 0 0 0 -0.01197528114 0 0 1 3 0 0 65 C 3 9.100444233 10 10 0 0 0 0.01692308842 0 0 2 4 0 0 66 C 4 10.65520654 10 10 0 0 0 0.02409873192 0 0 3 5 0 0 67 C 5 12.25549882 10 10 0 0 0 -0.0001587531747 0 0 4 0 0 0 68 68 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 69 C 1 6.02128 10 10 0 0 0 -0.02572330 0 2 0 0 070 C 2 7.5726 7 10 10 0 0 0 -0.00809641 0 0 1 3 0 071 C 3 9.1087 6 10 10 0 0 0 0.01023960 0 2 4 0 072 C 4 10.6642 10 10 0 0 0 0.01802380 0 3 5 0 073 C 5 12.253 7 10 10 0 0 0 0.005556360 0 4 0 0 069 C 1 6.021282489 10 10 0 0 0 -0.02572330607 0 0 2 0 0 0 70 C 2 7.572668891 10 10 0 0 0 -0.00809641191 0 0 1 3 0 0 71 C 3 9.108759958 10 10 0 0 0 0.01023957977 0 0 2 4 0 0 72 C 4 10.66424669 10 10 0 0 0 0.0180237771 0 0 3 5 0 0 73 C 5 12.25365054 10 10 0 0 0 0.005556361115 0 0 4 0 0 0 74 74 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 75 C 1 6.01067 10 10 0 0 0 -0.02320440 0 2 0 0 076 C 2 7.5668 2 10 10 0 0 0 -0.005196520 0 1 3 0 077 C 3 9.11315 10 10 0 0 0 0.005884450 0 2 4 0 078 C 4 10.6706 10 10 0 0 0 0.0132030 0 3 5 0 079 C 5 12.253 10 10 0 0 0 0.00931352 0 0 4 0 0 075 C 1 6.010672841 10 10 0 0 0 -0.02320442237 0 0 2 0 0 0 76 C 2 7.566817853 10 10 0 0 0 -0.005196520585 0 0 1 3 0 0 77 C 3 9.113152318 10 10 0 0 0 0.005884451009 0 0 2 4 0 0 78 C 4 10.67060341 10 10 0 0 0 0.01320297236 0 0 3 5 0 0 79 C 5 12.2530296 10 10 0 0 0 0.009313519582 0 0 4 0 0 0 80 80 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 81 C 1 6.00041 10 10 0 0 0 -0.0206961 0 0 2 0 0 082 C 2 7.5613 10 10 0 0 0 -0.003741280 0 1 3 0 083 C 3 9.1151 2 10 10 0 0 0 0.003206810 0 2 4 0 084 C 4 10.675 10 10 0 0 0 0.00937702 0 0 3 5 0 085 C 5 12.252 6 10 10 0 0 0 0.01185360 0 4 0 0 081 C 1 6.000412653 10 10 0 0 0 -0.02069612221 0 0 2 0 0 0 82 C 2 7.561303914 10 10 0 0 0 -0.00374128315 0 0 1 3 0 0 83 C 3 9.11511999 10 10 0 0 0 0.003206814129 0 0 2 4 0 0 84 C 4 10.67504652 10 10 0 0 0 0.009377020852 0 0 3 5 0 0 85 C 5 12.25257968 10 10 0 0 0 0.01185357038 0 0 4 0 0 0 86 86 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 87 C 1 5.99076 10 10 0 0 0 -0.01845240 0 2 0 0 088 C 2 7.5558 9 10 10 0 0 0 -0.003048060 0 1 3 0 089 C 3 9.11526 10 10 0 0 0 0.002047920 0 2 4 0 090 C 4 10.678 5 10 10 0 0 0 0.005746860 0 3 5 0 091 C 5 12.2526 10 10 0 0 0 0.01370570 0 4 0 0 087 C 1 5.990762909 10 10 0 0 0 -0.01845241067 0 0 2 0 0 0 88 C 2 7.555888395 10 10 0 0 0 -0.003048060954 0 0 1 3 0 0 89 C 3 9.115262751 10 10 0 0 0 0.002047915954 0 0 2 4 0 0 90 C 4 10.67845474 10 10 0 0 0 0.005746864924 0 0 3 5 0 0 91 C 5 12.25262017 10 10 0 0 0 0.01370569075 0 0 4 0 0 0 92 92 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 93 C 1 5.9816 3 10 10 0 0 0 -0.01664260 0 2 0 0 094 C 2 7.55018 10 10 0 0 0 -0.002772890 0 1 3 0 095 C 3 9.11349 10 10 0 0 0 0.0014817 0 0 2 4 0 096 C 4 10.679 6 10 10 0 0 0 0.00327561 0 0 3 5 0 097 C 5 12.251 9 10 10 0 0 0 0.01465820 0 4 0 0 093 C 1 5.981627307 10 10 0 0 0 -0.01664262448 0 0 2 0 0 0 94 C 2 7.550183723 10 10 0 0 0 -0.002772888785 0 0 1 3 0 0 95 C 3 9.113490776 10 10 0 0 0 0.001481696297 0 0 2 4 0 0 96 C 4 10.67957226 10 10 0 0 0 0.003275607171 0 0 3 5 0 0 97 C 5 12.25186135 10 10 0 0 0 0.0146582098 0 0 4 0 0 0 98 98 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 99 C 1 5.9737 5 10 10 0 0 0 -0.01483280 0 2 0 0 0100 C 2 7.5457 2 10 10 0 0 0 -0.002365420 0 1 3 0 0101 C 3 9.1132 2 10 10 0 0 0 0.0006244290 0 2 4 0 0102 C 4 10.681 9 10 10 0 0 0 0.003450240 0 3 5 0 0103 C 5 12.257 1 10 10 0 0 0 0.01312360 0 4 0 0 099 C 1 5.973746305 10 10 0 0 0 -0.01483283829 0 0 2 0 0 0 100 C 2 7.545717433 10 10 0 0 0 -0.002365422303 0 0 1 3 0 0 101 C 3 9.113218548 10 10 0 0 0 0.0006244291538 0 0 2 4 0 0 102 C 4 10.68189089 10 10 0 0 0 0.003450235663 0 0 3 5 0 0 103 C 5 12.25709319 10 10 0 0 0 0.01312359578 0 0 4 0 0 0 104 104 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 105 C 1 5.96682 10 10 0 0 0 -0.01314480 0 2 0 0 0106 C 2 7.54198 10 10 0 0 0 -0.0019950 0 1 3 0 0107 C 3 9.11337 10 10 0 0 0 0.0005503440 0 2 4 0 0108 C 4 10.6858 10 10 0 0 0 0.002630010 0 3 5 0 0109 C 5 12.263 2 10 10 0 0 0 0.01195940 0 4 0 0 0105 C 1 5.966821978 10 10 0 0 0 -0.01314476287 0 0 2 0 0 0 106 C 2 7.541983887 10 10 0 0 0 -0.001994998229 0 0 1 3 0 0 107 C 3 9.113374729 10 10 0 0 0 0.000550344339 0 0 2 4 0 0 108 C 4 10.68580822 10 10 0 0 0 0.002630010928 0 0 3 5 0 0 109 C 5 12.26317281 10 10 0 0 0 0.01195940583 0 0 4 0 0 0 110 110 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 111 C 1 5.9607 2 10 10 0 0 0 -0.01160490 0 2 0 0 0112 C 2 7.53879 10 10 0 0 0 -0.001688080 0 1 3 0 0113 C 3 9.1136 7 10 10 0 0 0 0.0003439650 0 2 4 0 0114 C 4 10.689 2 10 10 0 0 0 0.002100830 0 3 5 0 0115 C 5 12.2687 10 10 0 0 0 0.01084810 0 4 0 0 0111 C 1 5.960719399 10 10 0 0 0 -0.01160485707 0 0 2 0 0 0 112 C 2 7.538792742 10 10 0 0 0 -0.001688075424 0 0 1 3 0 0 113 C 3 9.113665642 10 10 0 0 0 0.0003439652118 0 0 2 4 0 0 114 C 4 10.6891607 10 10 0 0 0 0.002100833679 0 0 3 5 0 0 115 C 5 12.26873874 10 10 0 0 0 0.0108481336 0 0 4 0 0 0 116 116 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 117 C 1 5.9553 1 10 10 0 0 0 -0.01023430 0 2 0 0 0118 C 2 7.5359 7 10 10 0 0 0 -0.001471110 0 1 3 0 0119 C 3 9.1138 5 10 10 0 0 0 0.0001957960 0 2 4 0 0120 C 4 10.692 1 10 10 0 0 0 0.001825660 0 3 5 0 0121 C 5 12.2738 10 10 0 0 0 0.009683940 0 4 0 0 0117 C 1 5.955306797 10 10 0 0 0 -0.010234288 0 0 2 0 0 0 118 C 2 7.535965348 10 10 0 0 0 -0.001471112752 0 0 1 3 0 0 119 C 3 9.113849518 10 10 0 0 0 0.0001957955821 0 0 2 4 0 0 120 C 4 10.69209395 10 10 0 0 0 0.001825661509 0 0 3 5 0 0 121 C 5 12.27380825 10 10 0 0 0 0.009683943657 0 0 4 0 0 0 122 122 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 123 C 1 5.95052 10 10 0 0 0 -0.009027760 0 2 0 0 0124 C 2 7.5334 6 10 10 0 0 0 -0.00128590 0 1 3 0 0125 C 3 9.1139 7 10 10 0 0 0 0.0001164190 0 2 4 0 0126 C 4 10.6947 10 10 0 0 0 0.001518740 0 3 5 0 0127 C 5 12.2783 10 10 0 0 0 0.008678510 0 4 0 0 0123 C 1 5.95052086 10 10 0 0 0 -0.009027763868 0 0 2 0 0 0 124 C 2 7.533456759 10 10 0 0 0 -0.001285900715 0 0 1 3 0 0 125 C 3 9.113969675 10 10 0 0 0 0.0001164189948 0 0 2 4 0 0 126 C 4 10.69470069 10 10 0 0 0 0.001518738705 0 0 3 5 0 0 127 C 5 12.27834101 10 10 0 0 0 0.008678506884 0 0 4 0 0 0 128 128 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 129 C 1 5.9462 9 10 10 0 0 0 -0.007969410 0 2 0 0 0130 C 2 7.53123 10 10 0 0 0 -0.001127150 0 1 3 0 0131 C 3 9.11404 10 10 0 0 0 7.93766e-05 0 0 2 4 0 0132 C 4 10.69 7 10 10 0 0 0 0.001291190 0 3 5 0 0133 C 5 12.2824 10 10 0 0 0 0.007725990 0 4 0 0 0129 C 1 5.946289756 10 10 0 0 0 -0.00796940937 0 0 2 0 0 0 130 C 2 7.531231933 10 10 0 0 0 -0.00112714754 0 0 1 3 0 0 131 C 3 9.114043973 10 10 0 0 0 7.937658735e-05 0 0 2 4 0 0 132 C 4 10.69699086 10 10 0 0 0 0.001291192488 0 0 3 5 0 0 133 C 5 12.28241092 10 10 0 0 0 0.007725987835 0 0 4 0 0 0 134 134 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 135 C 1 5.94255 10 10 0 0 0 -0.007032770 0 2 0 0 0136 C 2 7.52926 10 10 0 0 0 -0.0009895610 0 1 3 0 0137 C 3 9.114 1 10 10 0 0 0 3.17506e-05 0 0 2 4 0 0138 C 4 10.699 10 10 0 0 0 0.001111270 0 3 5 0 0139 C 5 12.286 10 10 0 0 0 0.00687930 0 4 0 0 0135 C 1 5.942550264 10 10 0 0 0 -0.007032765639 0 0 2 0 0 0 136 C 2 7.529263575 10 10 0 0 0 -0.0009895614556 0 0 1 3 0 0 137 C 3 9.114095316 10 10 0 0 0 3.175063494e-05 0 0 2 4 0 0 138 C 4 10.69900544 10 10 0 0 0 0.001111272223 0 0 3 5 0 0 139 C 5 12.28603795 10 10 0 0 0 0.006879304237 0 0 4 0 0 0 140 140 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 141 C 1 5.9392 5 10 10 0 0 0 -0.006207250 0 2 0 0 0142 C 2 7.5275 2 10 10 0 0 0 -0.0008837260 0 1 3 0 0143 C 3 9.11412 10 10 0 0 0 4.23342e-05 0 0 2 4 0 0144 C 4 10.700 8 10 10 0 0 0 0.0009631030 0 3 5 0 0145 C 5 12.289 3 10 10 0 0 0 0.006085540 0 4 0 0 0141 C 1 5.939245192 10 10 0 0 0 -0.006207249131 0 0 2 0 0 0 142 C 2 7.527519415 10 10 0 0 0 -0.0008837260058 0 0 1 3 0 0 143 C 3 9.114123118 10 10 0 0 0 4.233417992e-05 0 0 2 4 0 0 144 C 4 10.70078586 10 10 0 0 0 0.0009631025932 0 0 3 5 0 0 145 C 5 12.28927089 10 10 0 0 0 0.006085538363 0 0 4 0 0 0 146 146 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 147 C 1 5.9363 3 10 10 0 0 0 -0.005476980 0 2 0 0 0148 C 2 7.5259 8 10 10 0 0 0 -0.0007831820 0 1 3 0 0149 C 3 9.1141 5 10 10 0 0 0 4.23342e-05 0 0 2 4 0 0150 C 4 10.702 4 10 10 0 0 0 0.0007673070 0 3 5 0 0151 C 5 12.2921 10 10 0 0 0 0.005450530 0 4 0 0 0147 C 1 5.936329305 10 10 0 0 0 -0.005476984527 0 0 2 0 0 0 148 C 2 7.525977003 10 10 0 0 0 -0.0007831823285 0 0 1 3 0 0 149 C 3 9.114149449 10 10 0 0 0 4.233417992e-05 0 0 2 4 0 0 150 C 4 10.70235036 10 10 0 0 0 0.0007673070111 0 0 3 5 0 0 151 C 5 12.29213072 10 10 0 0 0 0.005450525665 0 0 4 0 0 0 152 152 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 153 C 1 5.9337 5 10 10 0 0 0 -0.004841970 0 2 0 0 0154 C 2 7.524 6 10 10 0 0 0 -0.000693222 0 0 1 3 0 0155 C 3 9.11414 10 10 0 0 0 1.05835e-05 0 0 2 4 0 0156 C 4 10.7037 10 10 0 0 0 0.0007620150 0 3 5 0 0157 C 5 12.294 7 10 10 0 0 0 0.00476260 0 4 0 0 0153 C 1 5.933748904 10 10 0 0 0 -0.004841971828 0 0 2 0 0 0 154 C 2 7.524599706 10 10 0 0 0 -0.0006932221962 0 0 1 3 0 0 155 C 3 9.114143679 10 10 0 0 0 1.058354498e-05 0 0 2 4 0 0 156 C 4 10.7037093 10 10 0 0 0 0.0007620152386 0 0 3 5 0 0 157 C 5 12.29469584 10 10 0 0 0 0.004762595241 0 0 4 0 0 0 158 158 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 159 C 1 5.93147 10 10 0 0 0 -0.004275750 0 2 0 0 0160 C 2 7.5233 9 10 10 0 0 0 -0.0006138460 0 1 3 0 0161 C 3 9.11415 10 10 0 0 0 -5.29177e-06 0 0 2 4 0 0162 C 4 10.7049 10 10 0 0 0 0.000661472 0 0 3 5 0 0163 C 5 12.2969 10 10 0 0 0 0.00423342 0 0 4 0 0 0159 C 1 5.931471384 10 10 0 0 0 -0.004275752172 0 0 2 0 0 0 160 C 2 7.523388796 10 10 0 0 0 -0.0006138456088 0 0 1 3 0 0 161 C 3 9.114152108 10 10 0 0 0 -5.29177249e-06 0 0 2 4 0 0 162 C 4 10.70493891 10 10 0 0 0 0.0006614715612 0 0 3 5 0 0 163 C 5 12.29693445 10 10 0 0 0 0.004233417992 0 0 4 0 0 0 164 164 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 165 C 1 5.92946 10 10 0 0 0 -0.003778330 0 2 0 0 0166 C 2 7.5223 2 10 10 0 0 0 -0.0005397610 0 1 3 0 0167 C 3 9.1141 6 10 10 0 0 0 -8.67362e-20 0 0 2 4 0 0168 C 4 10.706 10 10 0 0 0 0.0005609280 0 3 5 0 0169 C 5 12.2989 10 10 0 0 0 0.003757160 0 4 0 0 0165 C 1 5.929460175 10 10 0 0 0 -0.003778325558 0 0 2 0 0 0 166 C 2 7.522318571 10 10 0 0 0 -0.000539760794 0 0 1 3 0 0 167 C 3 9.114157558 10 10 0 0 0 -8.67361738e-20 0 0 2 4 0 0 168 C 4 10.70602528 10 10 0 0 0 0.0005609278839 0 0 3 5 0 0 169 C 5 12.29892516 10 10 0 0 0 0.003757158468 0 0 4 0 0 0 170 170 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 171 C 1 5.92768 10 10 0 0 0 -0.00333911 0 0 2 0 0 0172 C 2 7.52137 10 10 0 0 0 -0.000476260 0 1 3 0 0173 C 3 9.11416 10 10 0 0 0 2.64589e-05 0 0 2 4 0 0174 C 4 10.70 7 10 10 0 0 0 0.0004550920 0 3 5 0 0175 C 5 12.300 7 10 10 0 0 0 0.003333820 0 4 0 0 0171 C 1 5.927681844 10 10 0 0 0 -0.003339108441 0 0 2 0 0 0 172 C 2 7.521372121 10 10 0 0 0 -0.0004762595241 0 0 1 3 0 0 173 C 3 9.114160299 10 10 0 0 0 2.645886245e-05 0 0 2 4 0 0 174 C 4 10.70697844 10 10 0 0 0 0.0004550924341 0 0 3 5 0 0 175 C 5 12.30069325 10 10 0 0 0 0.003333816669 0 0 4 0 0 0 176 176 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 177 C 1 5.9261 1 10 10 0 0 0 -0.002952810 0 2 0 0 0178 C 2 7.52053 10 10 0 0 0 -0.000418050 0 1 3 0 0179 C 3 9.1141 6 10 10 0 0 0 5.29177e-06 0 0 2 4 0 0180 C 4 10.7078 10 10 0 0 0 0.0004550920 0 3 5 0 0181 C 5 12.302 3 10 10 0 0 0 0.002910470 0 4 0 0 0177 C 1 5.926108182 10 10 0 0 0 -0.002952809049 0 0 2 0 0 0 178 C 2 7.520532121 10 10 0 0 0 -0.0004180500267 0 0 1 3 0 0 179 C 3 9.114155286 10 10 0 0 0 5.29177249e-06 0 0 2 4 0 0 180 C 4 10.70780343 10 10 0 0 0 0.0004550924341 0 0 3 5 0 0 181 C 5 12.30226282 10 10 0 0 0 0.002910474869 0 0 4 0 0 0 182 182 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 183 C 1 5.9246 910 10 0 0 0 0 0 0 2 0 0 0184 C 2 7.5197 4 10 10 0 0 0 0 0 0 1 3 0 0185 C 3 9.1140 510 10 0 0 0 0 0 0 2 4 0 0186 C 4 10.7083 10 10 0 0 0 0 0 0 3 5 0 0187 C 5 12.3036 10 10 0 0 0 0 0 0 4 0 0 0183 C 1 5.924689142 10 10 0 0 0 0 0 0 2 0 0 0 184 C 2 7.519738034 10 10 0 0 0 0 0 0 1 3 0 0 185 C 3 9.114049758 10 10 0 0 0 0 0 0 2 4 0 0 186 C 4 10.70833811 10 10 0 0 0 0 0 0 3 5 0 0 187 C 5 12.30363149 10 10 0 0 0 0 0 0 4 0 0 0 -
tests/Python/ForceAnnealing/post/five_carbon_test_no-bondgraph.data
r3e334e r8d56a6 2 2 # Box 20 0 0 0 20 0 0 0 20 3 3 C 1 6 10 10 0 0 0 0 0 0 2 0 0 0 4 C 2 7.6 10 10 0 0 0 -0.26458 90 0 1 3 0 05 C 3 8.7 10 10 0 0 0 0.529177 0 0 2 4 0 06 C 4 10.8 10 10 0 0 0 -0.26458 90 0 3 5 0 04 C 2 7.6 10 10 0 0 0 -0.2645886245 0 0 1 3 0 0 5 C 3 8.7 10 10 0 0 0 0.529177249 0 0 2 4 0 0 6 C 4 10.8 10 10 0 0 0 -0.2645886245 0 0 3 5 0 0 7 7 C 5 12.4 10 10 0 0 0 0 0 0 4 0 0 0 8 8 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 9 C 1 6 10 10 0 0 0 -0.014002 0 0 2 0 0 010 C 2 7.57354 10 10 0 0 0 -0.2085810 0 1 3 0 011 C 3 8.7529 2 10 10 0 0 0 0.4451440 0 2 4 0 012 C 4 10.7735 10 10 0 0 0 -0.2085380 0 3 5 0 013 C 5 12.4 10 10 0 0 0 -0.014023 20 0 4 0 0 09 C 1 6 10 10 0 0 0 -0.01400203001 0 0 2 0 0 0 10 C 2 7.573541138 10 10 0 0 0 -0.2085805045 0 0 1 3 0 0 11 C 3 8.752917725 10 10 0 0 0 0.4451439019 0 0 2 4 0 0 12 C 4 10.77354114 10 10 0 0 0 -0.2085381703 0 0 3 5 0 0 13 C 5 12.4 10 10 0 0 0 -0.0140231971 0 0 4 0 0 0 14 14 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 15 C 1 5.998 6 10 10 0 0 0 -0.0654010 0 2 0 0 016 C 2 7.4750 1 10 10 0 0 0 0.04329730 0 1 3 0 017 C 3 9.0332 4 10 10 0 0 0 0.04425510 0 2 4 0 018 C 4 10.675 1 10 10 0 0 0 0.0432020 0 3 5 0 019 C 5 12.398 6 10 10 0 0 0 -0.06535340 0 4 0 0 015 C 1 5.998599797 10 10 0 0 0 -0.0654010162 0 0 2 0 0 0 16 C 2 7.475005374 10 10 0 0 0 0.04329728251 0 0 1 3 0 0 17 C 3 9.033235043 10 10 0 0 0 0.04425509333 0 0 2 4 0 0 18 C 4 10.67509978 10 10 0 0 0 0.04320203061 0 0 3 5 0 0 19 C 5 12.39859768 10 10 0 0 0 -0.06535339025 0 0 4 0 0 0 20 20 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 21 C 1 5.9968 2 10 10 0 0 0 -0.05550010 0 2 0 0 022 C 2 7.49194 10 10 0 0 0 0.04081010 0 1 3 0 023 C 3 9.0641 8 10 10 0 0 0 0.02941170 0 2 4 0 024 C 4 10.69 2 10 10 0 0 0 0.04073610 0 3 5 0 025 C 5 12.3968 10 10 0 0 0 -0.05545780 0 4 0 0 021 C 1 5.996818153 10 10 0 0 0 -0.05550010988 0 0 2 0 0 0 22 C 2 7.491943473 10 10 0 0 0 0.04081014944 0 0 1 3 0 0 23 C 3 9.064179956 10 10 0 0 0 0.0294116715 0 0 2 4 0 0 24 C 4 10.69199365 10 10 0 0 0 0.04073606463 0 0 3 5 0 0 25 C 5 12.39681225 10 10 0 0 0 -0.0554577757 0 0 4 0 0 0 26 26 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 27 C 1 5.98683 10 10 0 0 0 -0.02861790 0 2 0 0 028 C 2 7.53275 10 10 0 0 0 0.007895320 0 1 3 0 029 C 3 9.09359 10 10 0 0 0 0.04141870 0 2 4 0 030 C 4 10.7327 10 10 0 0 0 0.007932370 0 3 5 0 031 C 5 12.3868 10 10 0 0 0 -0.02862850 0 4 0 0 027 C 1 5.986831043 10 10 0 0 0 -0.02861790563 0 0 2 0 0 0 28 C 2 7.532753622 10 10 0 0 0 0.007895324555 0 0 1 3 0 0 29 C 3 9.093591627 10 10 0 0 0 0.04141870328 0 0 2 4 0 0 30 C 4 10.73272972 10 10 0 0 0 0.007932366963 0 0 3 5 0 0 31 C 5 12.38680622 10 10 0 0 0 -0.02862848917 0 0 4 0 0 0 32 32 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 33 C 1 5.976 2 10 10 0 0 0 -0.01881230 0 2 0 0 034 C 2 7.5406 5 10 10 0 0 0 0.01582770 0 1 3 0 035 C 3 9.13501 10 10 0 0 0 0.005995580 0 2 4 0 036 C 4 10.740 7 10 10 0 0 0 0.01572190 0 3 5 0 037 C 5 12.3761 10 10 0 0 0 -0.01873290 0 4 0 0 033 C 1 5.976199096 10 10 0 0 0 -0.0188122512 0 0 2 0 0 0 34 C 2 7.540648947 10 10 0 0 0 0.01582769152 0 0 1 3 0 0 35 C 3 9.135010331 10 10 0 0 0 0.005995578231 0 0 2 4 0 0 36 C 4 10.74066208 10 10 0 0 0 0.01572185607 0 0 3 5 0 0 37 C 5 12.37612917 10 10 0 0 0 -0.01873287461 0 0 4 0 0 0 38 38 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 39 C 1 5.9573 9 10 10 0 0 0 -0.000523885 0 0 2 0 0 040 C 2 7.5564 10 10 0 0 0 -0.007620150 0 1 3 0 041 C 3 9.1410 1 10 10 0 0 0 0.01628810 0 2 4 0 042 C 4 10.756 4 10 10 0 0 0 -0.007614860 0 3 5 0 043 C 5 12.357 4 10 10 0 0 0 -0.0005291770 0 4 0 0 039 C 1 5.957386844 10 10 0 0 0 -0.0005238854765 0 0 2 0 0 0 40 C 2 7.556402726 10 10 0 0 0 -0.007620152386 0 0 1 3 0 0 41 C 3 9.141005909 10 10 0 0 0 0.01628807572 0 0 2 4 0 0 42 C 4 10.75638394 10 10 0 0 0 -0.007614860613 0 0 3 5 0 0 43 C 5 12.3573963 10 10 0 0 0 -0.000529177249 0 0 4 0 0 0 44 44 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 45 C 1 5.95686 10 10 0 0 0 -0.002952810 0 2 0 0 046 C 2 7.55128 10 10 0 0 0 0.002534760 0 1 3 0 047 C 3 9.15049 10 10 0 0 0 0.000846684 0 0 2 4 0 048 C 4 10.751 3 10 10 0 0 0 0.002534760 0 3 5 0 049 C 5 12.356 9 10 10 0 0 0 -0.002963390 0 4 0 0 045 C 1 5.956862959 10 10 0 0 0 -0.002952809049 0 0 2 0 0 0 46 C 2 7.551283014 10 10 0 0 0 0.002534759023 0 0 1 3 0 0 47 C 3 9.150494027 10 10 0 0 0 0.0008466835984 0 0 2 4 0 0 48 C 4 10.75125384 10 10 0 0 0 0.002534759023 0 0 3 5 0 0 49 C 5 12.35686712 10 10 0 0 0 -0.002963392594 0 0 4 0 0 0 50 50 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 51 C 1 5.9562 3 10 10 0 0 0 -0.001942080 0 2 0 0 052 C 2 7.55256 10 10 0 0 0 0.001121860 0 1 3 0 053 C 3 9.15101 10 10 0 0 0 0.0016087 0 0 2 4 0 054 C 4 10.7525 10 10 0 0 0 0.001169480 0 3 5 0 055 C 5 12.3562 10 10 0 0 0 -0.001957960 0 4 0 0 051 C 1 5.956226079 10 10 0 0 0 -0.001942080504 0 0 2 0 0 0 52 C 2 7.552560941 10 10 0 0 0 0.001121855768 0 0 1 3 0 0 53 C 3 9.15101428 10 10 0 0 0 0.001608698837 0 0 2 4 0 0 54 C 4 10.75253503 10 10 0 0 0 0.00116948172 0 0 3 5 0 0 55 C 5 12.3562229 10 10 0 0 0 -0.001957955821 0 0 4 0 0 0 56 56 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 57 C 1 5.955 10 10 0 0 0 -0.0007514320 0 2 0 0 058 C 2 7.5535 8 10 10 0 0 0 -2.64589e-05 0 0 1 3 0 059 C 3 9.15211 10 10 0 0 0 0.001566360 0 2 4 0 060 C 4 10.7536 10 10 0 0 0 -4.7626e-05 0 0 3 5 0 061 C 5 12.35 5 10 10 0 0 0 -0.0007408480 0 4 0 0 057 C 1 5.955002335 10 10 0 0 0 -0.0007514316936 0 0 2 0 0 0 58 C 2 7.553575625 10 10 0 0 0 -2.645886245e-05 0 0 1 3 0 0 59 C 3 9.152112593 10 10 0 0 0 0.001566364657 0 0 2 4 0 0 60 C 4 10.75363248 10 10 0 0 0 -4.762595241e-05 0 0 3 5 0 0 61 C 5 12.35496838 10 10 0 0 0 -0.0007408481486 0 0 4 0 0 0 62 62 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 63 C 1 5.95425 10 10 0 0 0 -0.0003704240 0 2 0 0 064 C 2 7.55355 10 10 0 0 0 0.000439217 0 0 1 3 0 065 C 3 9.1536 8 10 10 0 0 0 -0.0001111270 0 2 4 0 066 C 4 10.753 6 10 10 0 0 0 0.0003598410 0 3 5 0 067 C 5 12.3542 10 10 0 0 0 -0.0003175060 0 4 0 0 063 C 1 5.954250903 10 10 0 0 0 -0.0003704240743 0 0 2 0 0 0 64 C 2 7.553552245 10 10 0 0 0 0.0004392171167 0 0 1 3 0 0 65 C 3 9.153678957 10 10 0 0 0 -0.0001111272223 0 0 2 4 0 0 66 C 4 10.75358953 10 10 0 0 0 0.0003598405293 0 0 3 5 0 0 67 C 5 12.35422753 10 10 0 0 0 -0.0003175063494 0 0 4 0 0 0 68 68 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 69 C 1 5.95388 10 10 0 0 0 -0.0001640450 0 2 0 0 070 C 2 7.55357 10 10 0 0 0 0.000169337 0 0 1 3 0 071 C 3 9.1535 8 10 10 0 0 0 5.29177e-06 0 0 2 4 0 072 C 4 10.7536 10 10 0 0 0 0.00014817 0 0 3 5 0 073 C 5 12.3539 10 10 0 0 0 -0.0001587530 0 4 0 0 069 C 1 5.953880479 10 10 0 0 0 -0.0001640449472 0 0 2 0 0 0 70 C 2 7.553574297 10 10 0 0 0 0.0001693367197 0 0 1 3 0 0 71 C 3 9.153575192 10 10 0 0 0 5.29177249e-06 0 0 2 4 0 0 72 C 4 10.75362746 10 10 0 0 0 0.0001481696297 0 0 3 5 0 0 73 C 5 12.35391002 10 10 0 0 0 -0.0001587531747 0 0 4 0 0 0 74 74 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 75 C 1 5.9537 2 10 10 0 0 0 -6.8793e-05 0 0 2 0 0 076 C 2 7.5535 9 10 10 0 0 0 6.35013e-05 0 0 1 3 0 077 C 3 9.1535 8 10 10 0 0 0 6.8793e-05 0 0 2 4 0 078 C 4 10.753 7 10 10 0 0 0 -1.05835e-05 0 0 3 5 0 079 C 5 12.353 8 10 10 0 0 0 -5.29177e-05 0 0 4 0 0 075 C 1 5.953716434 10 10 0 0 0 -6.879304237e-05 0 0 2 0 0 0 76 C 2 7.553588133 10 10 0 0 0 6.350126988e-05 0 0 1 3 0 0 77 C 3 9.153579908 10 10 0 0 0 6.879304237e-05 0 0 2 4 0 0 78 C 4 10.75365401 10 10 0 0 0 -1.058354498e-05 0 0 3 5 0 0 79 C 5 12.35375127 10 10 0 0 0 -5.29177249e-05 0 0 4 0 0 0 80 80 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 81 C 1 5.9536 5 10 10 0 0 0 -2.64589e-05 0 0 2 0 0 082 C 2 7.553 6 10 10 0 0 0 2.11671e-05 0 0 1 3 0 083 C 3 9.1535 9 10 10 0 0 0 6.35013e-05 0 0 2 4 0 084 C 4 10.753 7 10 10 0 0 0 -5.82095e-05 0 0 3 5 0 085 C 5 12.353 7 10 10 0 0 0 1.35525e-21 0 0 4 0 0 081 C 1 5.953647641 10 10 0 0 0 -2.645886245e-05 0 0 2 0 0 0 82 C 2 7.553596435 10 10 0 0 0 2.116708996e-05 0 0 1 3 0 0 83 C 3 9.153585018 10 10 0 0 0 6.350126988e-05 0 0 2 4 0 0 84 C 4 10.75365224 10 10 0 0 0 -5.820949739e-05 0 0 3 5 0 0 85 C 5 12.35369835 10 10 0 0 0 1.355252716e-21 0 0 4 0 0 0 86 86 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 87 C 1 5.95362 10 10 0 0 0 -1.05835e-05 0 0 2 0 0 088 C 2 7.5536 10 10 0 0 0 3.70424e-05 0 0 1 3 0 089 C 3 9.1536 5 10 10 0 0 0 2.03288e-21 0 0 2 4 0 090 C 4 10.753 7 10 10 0 0 0 -2.64589e-05 0 0 3 5 0 091 C 5 12.353 7 10 10 0 0 0 2.03288e-21 0 0 4 0 0 087 C 1 5.953621182 10 10 0 0 0 -1.058354498e-05 0 0 2 0 0 0 88 C 2 7.553600585 10 10 0 0 0 3.704240743e-05 0 0 1 3 0 0 89 C 3 9.153646334 10 10 0 0 0 2.032879073e-21 0 0 2 4 0 0 90 C 4 10.75365007 10 10 0 0 0 -2.645886245e-05 0 0 3 5 0 0 91 C 5 12.35369835 10 10 0 0 0 2.032879073e-21 0 0 4 0 0 0 92 92 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 93 C 1 5.95361 10 10 0 0 0 0 0 0 2 0 0 094 C 2 7.55361 10 10 0 0 0 0 0 0 1 3 0 095 C 3 9.1536 510 10 0 0 0 0 0 0 2 4 0 096 C 4 10.7536 10 10 0 0 0 0 0 0 3 5 0 097 C 5 12.353 710 10 0 0 0 0 0 0 4 0 0 093 C 1 5.953610598 10 10 0 0 0 0 0 0 2 0 0 0 94 C 2 7.553610271 10 10 0 0 0 0 0 0 1 3 0 0 95 C 3 9.153646334 10 10 0 0 0 0 0 0 2 4 0 0 96 C 4 10.75364827 10 10 0 0 0 0 0 0 3 5 0 0 97 C 5 12.35369835 10 10 0 0 0 0 0 0 4 0 0 0 -
tests/Python/ForceAnnealing/post/two_carbon_test_bondgraph.data
r3e334e r8d56a6 1 1 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 2 2 # Box 20 0 0 0 20 0 0 0 20 3 C 1 7.6 10 10 0 0 0 -0.26458 90 0 2 0 0 04 C 2 8.7 10 10 0 0 0 0.26458 90 0 1 0 0 03 C 1 7.6 10 10 0 0 0 -0.2645886245 0 0 2 0 0 0 4 C 2 8.7 10 10 0 0 0 0.2645886245 0 0 1 0 0 0 5 5 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 6 C 1 7.57354 10 10 0 0 0 -0.236585 0 0 2 0 0 07 C 2 8.7264 6 10 10 0 0 0 0.236585 0 0 1 0 0 06 C 1 7.573541138 10 10 0 0 0 -0.2365845645 0 0 2 0 0 0 7 C 2 8.726458862 10 10 0 0 0 0.2365845645 0 0 1 0 0 0 8 8 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 9 C 1 7.35001 10 10 0 0 0 -1.05835e-05 0 0 2 0 0 010 C 2 8.9499 9 10 10 0 0 0 1.05835e-05 0 0 1 0 0 09 C 1 7.350010748 10 10 0 0 0 -1.058354498e-05 0 0 2 0 0 0 10 C 2 8.949989252 10 10 0 0 0 1.058354498e-05 0 0 1 0 0 0 11 11 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 12 C 1 7.35 10 10 0 0 0 0 0 0 2 0 0 013 C 2 8.9 510 10 0 0 0 0 0 0 1 0 0 012 C 1 7.350000748 10 10 0 0 0 0 0 0 2 0 0 0 13 C 2 8.949999252 10 10 0 0 0 0 0 0 1 0 0 0 -
tests/Python/ForceAnnealing/post/two_carbon_test_no-bondgraph.data
r3e334e r8d56a6 1 1 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 2 2 # Box 20 0 0 0 20 0 0 0 20 3 C 1 7.6 10 10 0 0 0 -0.26458 90 0 2 0 0 04 C 2 8.7 10 10 0 0 0 0.26458 90 0 1 0 0 03 C 1 7.6 10 10 0 0 0 -0.2645886245 0 0 2 0 0 0 4 C 2 8.7 10 10 0 0 0 0.2645886245 0 0 1 0 0 0 5 5 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 6 C 1 7.57354 10 10 0 0 0 -0.236585 0 0 2 0 0 07 C 2 8.7264 6 10 10 0 0 0 0.236585 0 0 1 0 0 06 C 1 7.573541138 10 10 0 0 0 -0.2365845645 0 0 2 0 0 0 7 C 2 8.726458862 10 10 0 0 0 0.2365845645 0 0 1 0 0 0 8 8 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 9 C 1 7.35001 10 10 0 0 0 -1.05835e-05 0 0 2 0 0 010 C 2 8.9499 9 10 10 0 0 0 1.05835e-05 0 0 1 0 0 09 C 1 7.350010748 10 10 0 0 0 -1.058354498e-05 0 0 2 0 0 0 10 C 2 8.949989252 10 10 0 0 0 1.058354498e-05 0 0 1 0 0 0 11 11 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 12 C 1 7.35 10 10 0 0 0 0 0 0 2 0 0 013 C 2 8.9 510 10 0 0 0 0 0 0 1 0 0 012 C 1 7.350000748 10 10 0 0 0 0 0 0 2 0 0 0 13 C 2 8.949999252 10 10 0 0 0 0 0 0 1 0 0 0 -
tests/Python/ReturnValueActions/testsuite-python-returnvalueactions.at
r3e334e r8d56a6 17 17 # 18 18 # 19 # MoleCuilder - creates and alters molecular systems20 # Copyright (C) 2008-2012 University of Bonn21 #22 # This program is free software: you can redistribute it and/or modify23 # it under the terms of the GNU General Public License as published by24 # the Free Software Foundation, either version 3 of the License, or25 # (at your option) any later version.26 #27 # This program is distributed in the hope that it will be useful,28 # but WITHOUT ANY WARRANTY; without even the implied warranty of29 # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the30 # GNU General Public License for more details.31 #32 # You should have received a copy of the GNU General Public License33 # along with this program. If not, see <http://www.gnu.org/licenses/>.34 #35 19 # ReturnValueActions 36 20
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