Scine::Swoose  2.1.0
This is the SCINE module Swoose.
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tests_file_location.h File Reference
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Variables

const char *const melatonin_xyz_file = "/fast_scratch/tweymuth/cache/scine/swoose/src/Swoose/Tests/Files/melatonin.xyz"
 
const char *const plastocyanin_pdb_file = "/fast_scratch/tweymuth/cache/scine/swoose/src/Swoose/Tests/Files/plastocyanin.pdb"
 
const char *const plastocyanin_H_xyz_file = "/fast_scratch/tweymuth/cache/scine/swoose/src/Swoose/Tests/Files/plastocyanin_H.xyz"
 
const char *const melatonin_param_file = "/fast_scratch/tweymuth/cache/scine/swoose/src/Swoose/Tests/Files/melatonin_parameters.dat"
 
const char *const melatonin_param_file_no_c6 = "/fast_scratch/tweymuth/cache/scine/swoose/src/Swoose/Tests/Files/melatonin_parameters_no_c6.dat"
 
const char *const melatonin_connectivity_file = "/fast_scratch/tweymuth/cache/scine/swoose/src/Swoose/Tests/Files/melatonin_connectivity.dat"
 
const char *const melatonin_connectivity_file_with_error = "/fast_scratch/tweymuth/cache/scine/swoose/src/Swoose/Tests/Files/melatonin_connectivity_with_error.dat"
 
const char *const water_xyz_file = "/fast_scratch/tweymuth/cache/scine/swoose/src/Swoose/Tests/Files/water.xyz"
 
const char *const water_param_file = "/fast_scratch/tweymuth/cache/scine/swoose/src/Swoose/Tests/Files/water_parameters.dat"
 
const char *const dermcidin_xyz_file = "/fast_scratch/tweymuth/cache/scine/swoose/src/Swoose/Tests/Files/dermcidin.xyz"
 
const char *const dermcidin_fragment_xyz_file = "/fast_scratch/tweymuth/cache/scine/swoose/src/Swoose/Tests/Files/dermcidin_fragment.xyz"
 
const char *const alanine_xyz_file = "/fast_scratch/tweymuth/cache/scine/swoose/src/Swoose/Tests/Files/alanine.xyz"
 
const char *const glutamine_xyz_file = "/fast_scratch/tweymuth/cache/scine/swoose/src/Swoose/Tests/Files/glutamine.xyz"
 
const char *const guanidine_fragment_xyz_file = "/fast_scratch/tweymuth/cache/scine/swoose/src/Swoose/Tests/Files/guanidine_fragment.xyz"
 
const char *const alanine_ref_calc_dir = "/fast_scratch/tweymuth/cache/scine/swoose/src/Swoose/Tests/Files/alanine_reference_calculations"
 
const char *const glutamine_ref_calc_dir = "/fast_scratch/tweymuth/cache/scine/swoose/src/Swoose/Tests/Files/glutamine_reference_calculations"
 
const char *const glutamine_titration_site_file = "/fast_scratch/tweymuth/cache/scine/swoose/src/Swoose/Tests/Files/glutamine_titrable_sites.dat"
 
const char *const structure_preparation_dir = "/fast_scratch/tweymuth/cache/scine/swoose/src/Swoose/Tests/Files/structure_preparation_data"
 
const char *const guanidine_fragment_ref_calc_dir = "/fast_scratch/tweymuth/cache/scine/swoose/src/Swoose/Tests/Files/guanidine_fragment_reference_calculations"
 
const char *const atomic_information_file = "/fast_scratch/tweymuth/cache/scine/swoose/src/Swoose/Tests/Files/atomic_information_file_example.txt"
 
const char *const butane_trajectory_xyz_file = "/fast_scratch/tweymuth/cache/scine/swoose/src/Swoose/Tests/Files/butane_trj.xyz"
 
const char *const reference_energies_file = "/fast_scratch/tweymuth/cache/scine/swoose/src/Swoose/Tests/Files/reference_energies_butane.dat"
 
const char *const reference_forces_butane_file = "/fast_scratch/tweymuth/cache/scine/swoose/src/Swoose/Tests/Files/reference_forces_butane.dat"
 
const char *const reference_forces_insulin_file = "/fast_scratch/tweymuth/cache/scine/swoose/src/Swoose/Tests/Files/reference_forces_insulin.dat"
 
const char *const insulin_xyz_file = "/fast_scratch/tweymuth/cache/scine/swoose/src/Swoose/Tests/Files/insulin_chain_A.xyz"
 
const char *const insulin_connectivity_file = "/fast_scratch/tweymuth/cache/scine/swoose/src/Swoose/Tests/Files/insulin_connectivity.dat"
 
const char *const insulin_parameter_file = "/fast_scratch/tweymuth/cache/scine/swoose/src/Swoose/Tests/Files/insulin_parameters.dat"
 
const char *const gaff_parameter_file = "/fast_scratch/tweymuth/cache/scine/swoose/src/Swoose/Tests/Files/gaff.dat"
 
const char *const gaff_dummy_atom_types_file = "/fast_scratch/tweymuth/cache/scine/swoose/src/Swoose/Tests/Files/gaff_dummy_atom_types.dat"
 
const char *const qm_region_selection_yaml_file = "/fast_scratch/tweymuth/cache/scine/swoose/src/Swoose/Tests/Files/settings_qm_region_selection_direct.yaml"
 

Detailed Description

Copyright
This code is licensed under the 3-clause BSD license.
Copyright ETH Zurich, Department of Chemistry and Applied Biosciences, Reiher Group.
See LICENSE.txt for details.