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| subroutine, public | mc_types::get_mc_input_file (mc_input_file, run_type_row, run_type_column, coord_row_start, coord_row_end, cell_row, cell_column, force_eval_row_start, force_eval_row_end, global_row_start, global_row_end, mol_set_nmol_row, mol_set_nmol_column, in_use, text, atom_names_empty, nunits_empty, coordinates_empty, motion_row_end, motion_row_start) |
| | accesses the private elements of the mc_input_file_type More...
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| subroutine, public | mc_types::get_mc_par (mc_par, nstep, nvirial, iuptrans, iupcltrans, iupvolume, nmoves, nswapmoves, rm, cl, diff, nstart, source, group, lbias, ionode, lrestart, lstop, rmvolume, rmcltrans, rmbond, rmangle, rmrot, rmtrans, temperature, pressure, rclus, BETA, pmswap, pmvolume, pmtraion, pmtrans, pmcltrans, ensemble, PROGRAM, restart_file_name, molecules_file, moves_file, coords_file, energy_file, displacement_file, cell_file, dat_file, data_file, box2_file, fft_lib, iprint, rcut, ldiscrete, discrete_step, pmavbmc, pbias, avbmc_atom, avbmc_rmin, avbmc_rmax, rmdihedral, input_file, mc_molecule_info, pmswap_mol, pmavbmc_mol, pmtrans_mol, pmrot_mol, pmtraion_mol, mc_input_file, mc_bias_file, pmvol_box, pmclus_box, virial_temps, exp_min_val, exp_max_val, min_val, max_val, eta, pmhmc, pmhmc_box, lhmc, rand2skip) |
| | ... More...
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| subroutine, public | mc_types::get_mc_molecule_info (mc_molecule_info, nmol_types, nchain_total, nboxes, names, conf_prob, nchains, nunits, mol_type, nunits_tot, in_box, atom_names, mass) |
| | ... More...
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| subroutine, public | mc_types::set_mc_par (mc_par, rm, cl, diff, nstart, rmvolume, rmcltrans, rmbond, rmangle, rmdihedral, rmrot, rmtrans, PROGRAM, nmoves, nswapmoves, lstop, temperature, pressure, rclus, iuptrans, iupcltrans, iupvolume, pmswap, pmvolume, pmtraion, pmtrans, pmcltrans, BETA, rcut, iprint, lbias, nstep, lrestart, ldiscrete, discrete_step, pmavbmc, mc_molecule_info, pmavbmc_mol, pmtrans_mol, pmrot_mol, pmtraion_mol, pmswap_mol, avbmc_rmin, avbmc_rmax, avbmc_atom, pbias, ensemble, pmvol_box, pmclus_box, eta, mc_input_file, mc_bias_file, exp_max_val, exp_min_val, min_val, max_val, pmhmc, pmhmc_box, lhmc, ionode, source, group, rand2skip) |
| | changes the private elements of the mc_parameters_type More...
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| subroutine, public | mc_types::mc_sim_par_create (mc_par, nmol_types) |
| | creates (allocates) the mc_simulation_parameters type More...
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| subroutine, public | mc_types::mc_sim_par_destroy (mc_par) |
| | destroys (deallocates) the mc_simulation_parameters type More...
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| subroutine, public | mc_types::mc_input_file_create (mc_input_file, input_file_name, mc_molecule_info, empty_coords, lhmc) |
| | creates (allocates) the mc_input_file_type More...
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| subroutine, public | mc_types::mc_input_file_destroy (mc_input_file) |
| | destroys (deallocates) things in the mc_input_file_type More...
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| subroutine, public | mc_types::read_mc_section (mc_par, para_env, globenv, input_file_name, input_file, force_env_section) |
| | reads in the Monte Carlo simulation parameters from an input file More...
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| subroutine, public | mc_types::find_mc_rcut (mc_par, force_env, lterminate) |
| | finds the largest interaction cutoff value in a classical simulation so we know the smallest size we can make the box in a volume move More...
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| subroutine, public | mc_types::mc_determine_molecule_info (force_env, mc_molecule_info, box_number, coordinates_empty) |
| | figures out the number of total molecules, the number of atoms in each molecule, an array with the molecule types, etc...a lot of information that we need. I did this because I use multiple force_env (simulation boxes) for MC, and they don't know about each other. More...
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| subroutine, public | mc_types::mc_molecule_info_destroy (mc_molecule_info) |
| | deallocates all the arrays in the mc_molecule_info_type More...
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| subroutine, public | mc_types::mc_input_parameters_check (mc_par) |
| | ... More...
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1.9.1