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ESPResSo 3.2.0-11-g9950804-git
Extensible Simulation Package for Soft Matter Research
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ESPResSo 3.2.0-11-g9950804-git
Extensible Simulation Package for Soft Matter Research
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Structure to hold P3M parameters and some dependend variables. More...
#include <p3m-common.h>
Data Fields | |
| double | alpha_L |
| Ewald splitting parameter (0<alpha<1), rescaled to alpha_L = alpha * box_l. | |
| double | r_cut_iL |
| Cutoff radius for real space electrostatics (>0), rescaled to r_cut_iL = r_cut * box_l_i. | |
| int | mesh [3] |
| number of mesh points per coordinate direction (>0). | |
| double | mesh_off [3] |
| offset of the first mesh point (lower left corner) from the coordinate origin ([0,1[). | |
| int | cao |
| charge assignment order ([0,7]). | |
| int | inter |
| number of interpolation points for charge assignment function | |
| double | accuracy |
| Accuracy of the actual parameter set. | |
| double | epsilon |
| epsilon of the "surrounding dielectric". | |
| double | cao_cut [3] |
| Cutoff for charge assignment. | |
| double | a [3] |
| mesh constant. | |
| double | ai [3] |
| inverse mesh constant. | |
| double | alpha |
| unscaled alpha_L for use with fast inline functions only | |
| double | r_cut |
| unscaled r_cut_iL for use with fast inline functions only | |
| int | inter2 |
| full size of the interpolated assignment function | |
| int | cao3 |
| number of points unto which a single charge is interpolated, i.e. | |
| double | additional_mesh [3] |
| additional points around the charge assignment mesh, for method like dielectric ELC creating virtual charges. | |
Structure to hold P3M parameters and some dependend variables.
Definition at line 125 of file p3m-common.h.
| double p3m_parameter_struct::a[3] |
mesh constant.
Definition at line 147 of file p3m-common.h.
Referenced by dp3m_calc_lm_ld_pos(), dp3m_init_a_ai_cao_cut(), p3m_calc_lm_ld_pos(), p3m_common_parameter_pre_init(), p3m_init_a_ai_cao_cut(), p3m_p3m_print_struct(), p3m_print(), and p3m_print_dp3m_struct().
Accuracy of the actual parameter set.
Definition at line 140 of file p3m-common.h.
Referenced by dp3m_adaptive_tune(), dp3m_add_pair_force(), dp3m_get_accuracy(), dp3m_mc_time(), dp3m_pair_energy(), dp3m_set_params(), dp3m_set_tune_params(), p3m_adaptive_tune(), p3m_common_parameter_pre_init(), p3m_get_accuracy(), p3m_mc_time(), p3m_print(), p3m_set_params(), p3m_set_tune_params(), tclprint_to_result_dp3m(), and tclprint_to_result_p3m().
| double p3m_parameter_struct::additional_mesh[3] |
additional points around the charge assignment mesh, for method like dielectric ELC creating virtual charges.
Definition at line 160 of file p3m-common.h.
Referenced by dp3m_calc_local_ca_mesh(), ELC_init(), p3m_calc_local_ca_mesh(), p3m_common_parameter_pre_init(), and p3m_print().
| double p3m_parameter_struct::ai[3] |
inverse mesh constant.
Definition at line 149 of file p3m-common.h.
Referenced by dp3m_assign_dipole(), dp3m_calc_local_ca_mesh(), dp3m_init_a_ai_cao_cut(), p3m_assign_charge(), P3M_assign_forces(), p3m_calc_local_ca_mesh(), p3m_common_parameter_pre_init(), p3m_init_a_ai_cao_cut(), p3m_p3m_print_struct(), p3m_print(), and p3m_print_dp3m_struct().
| double p3m_parameter_struct::alpha |
unscaled alpha_L for use with fast inline functions only
Definition at line 151 of file p3m-common.h.
Referenced by dp3m_add_pair_force(), dp3m_pair_energy(), dp3m_scaleby_box_l(), dp3m_set_bjerrum(), dp3m_set_params(), dp3m_set_tune_params(), p3m_add_pair_force(), p3m_calc_kspace_forces(), p3m_calc_kspace_stress(), p3m_common_parameter_pre_init(), p3m_pair_energy(), p3m_perform_aliasing_sums_energy(), p3m_perform_aliasing_sums_force(), p3m_print(), p3m_sanity_checks(), p3m_scaleby_box_l(), p3m_set_bjerrum(), p3m_set_params(), p3m_set_tune_params(), tclprint_to_result_dp3m(), and tclprint_to_result_p3m().
Ewald splitting parameter (0<alpha<1), rescaled to alpha_L = alpha * box_l.
Definition at line 127 of file p3m-common.h.
Referenced by dp3m_adaptive_tune(), dp3m_calc_kspace_forces(), dp3m_compute_constants_energy_dipolar(), dp3m_mcr_time(), dp3m_perform_aliasing_sums_energy(), dp3m_perform_aliasing_sums_force(), dp3m_scaleby_box_l(), dp3m_set_bjerrum(), dp3m_set_params(), dp3m_set_tune_params(), p3m_adaptive_tune(), p3m_common_parameter_pre_init(), p3m_mcr_time(), p3m_p3m_print_struct(), p3m_print(), p3m_print_dp3m_struct(), p3m_scaleby_box_l(), p3m_set_bjerrum(), p3m_set_params(), and p3m_set_tune_params().
charge assignment order ([0,7]).
Definition at line 136 of file p3m-common.h.
Referenced by dp3m_adaptive_tune(), dp3m_assign_dipole(), dp3m_assign_forces_dip(), dp3m_calc_local_ca_mesh(), dp3m_init(), dp3m_init_a_ai_cao_cut(), dp3m_interpolate_dipole_assignment_function(), dp3m_mcr_time(), dp3m_perform_aliasing_sums_dipolar_self_energy(), dp3m_perform_aliasing_sums_energy(), dp3m_perform_aliasing_sums_force(), dp3m_sanity_checks(), dp3m_set_bjerrum(), dp3m_set_params(), dp3m_set_tune_params(), p3m_adaptive_tune(), p3m_assign_charge(), P3M_assign_forces(), P3M_assign_torques(), p3m_calc_local_ca_mesh(), p3m_common_parameter_pre_init(), p3m_free(), p3m_init(), p3m_init_a_ai_cao_cut(), p3m_interpolate_charge_assignment_function(), p3m_mcr_time(), p3m_p3m_print_struct(), p3m_perform_aliasing_sums_energy(), p3m_perform_aliasing_sums_force(), p3m_print(), p3m_print_dp3m_struct(), p3m_sanity_checks(), p3m_set_bjerrum(), p3m_set_params(), p3m_set_tune_params(), tclprint_to_result_dp3m(), and tclprint_to_result_p3m().
number of points unto which a single charge is interpolated, i.e.
p3m.cao^3
Definition at line 157 of file p3m-common.h.
Referenced by dp3m_assign_dipole(), dp3m_init(), dp3m_realloc_ca_fields(), p3m_assign_charge(), p3m_common_parameter_pre_init(), p3m_init(), p3m_print(), and p3m_realloc_ca_fields().
| double p3m_parameter_struct::cao_cut[3] |
Cutoff for charge assignment.
Definition at line 145 of file p3m-common.h.
Referenced by dp3m_calc_local_ca_mesh(), dp3m_init_a_ai_cao_cut(), dp3m_sanity_checks_boxl(), p3m_calc_local_ca_mesh(), p3m_common_parameter_pre_init(), p3m_init_a_ai_cao_cut(), p3m_p3m_print_struct(), p3m_print(), p3m_print_dp3m_struct(), and p3m_sanity_checks_boxl().
epsilon of the "surrounding dielectric".
Definition at line 143 of file p3m-common.h.
Referenced by add_mdlc_energy_corrections(), add_mdlc_force_corrections(), calc_surface_term(), dp3m_calc_kspace_forces(), dp3m_pre_init(), dp3m_set_eps(), ELC_set_params(), p3m_adaptive_tune(), p3m_calc_dipole_term(), p3m_calc_kspace_forces(), p3m_common_parameter_pre_init(), p3m_p3m_print_struct(), p3m_print(), p3m_print_dp3m_struct(), p3m_sanity_checks(), p3m_set_eps(), tclprint_to_result_dp3m(), and tclprint_to_result_p3m().
number of interpolation points for charge assignment function
Definition at line 138 of file p3m-common.h.
Referenced by dp3m_assign_dipole(), dp3m_init(), dp3m_interpolate_dipole_assignment_function(), dp3m_set_ninterpol(), dp3m_set_tune_params(), p3m_assign_charge(), P3M_assign_forces(), p3m_common_parameter_pre_init(), p3m_init(), p3m_interpolate_charge_assignment_function(), p3m_p3m_print_struct(), p3m_print(), p3m_print_dp3m_struct(), p3m_set_ninterpol(), p3m_set_tune_params(), tclprint_to_result_dp3m(), and tclprint_to_result_p3m().
full size of the interpolated assignment function
Definition at line 155 of file p3m-common.h.
Referenced by dp3m_assign_dipole(), dp3m_interpolate_dipole_assignment_function(), p3m_assign_charge(), P3M_assign_forces(), p3m_common_parameter_pre_init(), p3m_interpolate_charge_assignment_function(), and p3m_print().
| int p3m_parameter_struct::mesh[3] |
number of mesh points per coordinate direction (>0).
Definition at line 131 of file p3m-common.h.
Referenced by dp3m_adaptive_tune(), dp3m_average_dipolar_self_energy(), dp3m_calc_differential_operator(), dp3m_calc_influence_function_energy(), dp3m_calc_influence_function_force(), dp3m_calc_kspace_forces(), dp3m_calc_meshift(), dp3m_compute_constants_energy_dipolar(), dp3m_init(), dp3m_init_a_ai_cao_cut(), dp3m_mcr_time(), dp3m_perform_aliasing_sums_dipolar_self_energy(), dp3m_perform_aliasing_sums_energy(), dp3m_perform_aliasing_sums_force(), dp3m_sanity_checks(), dp3m_set_bjerrum(), dp3m_set_params(), dp3m_set_tune_params(), p3m_adaptive_tune(), p3m_calc_differential_operator(), p3m_calc_influence_function_energy(), p3m_calc_influence_function_force(), p3m_calc_meshift(), p3m_common_parameter_pre_init(), p3m_init(), p3m_init_a_ai_cao_cut(), p3m_mcr_time(), p3m_p3m_print_struct(), p3m_perform_aliasing_sums_energy(), p3m_perform_aliasing_sums_force(), p3m_print(), p3m_print_dp3m_struct(), p3m_sanity_checks(), p3m_set_bjerrum(), p3m_set_params(), p3m_set_tune_params(), tclprint_to_result_dp3m(), and tclprint_to_result_p3m().
| double p3m_parameter_struct::mesh_off[3] |
offset of the first mesh point (lower left corner) from the coordinate origin ([0,1[).
Definition at line 134 of file p3m-common.h.
Referenced by dp3m_calc_lm_ld_pos(), dp3m_calc_local_ca_mesh(), dp3m_init(), dp3m_set_mesh_offset(), p3m_calc_lm_ld_pos(), p3m_calc_local_ca_mesh(), p3m_common_parameter_pre_init(), p3m_init(), p3m_p3m_print_struct(), p3m_print(), p3m_print_dp3m_struct(), p3m_set_mesh_offset(), tclprint_to_result_dp3m(), and tclprint_to_result_p3m().
| double p3m_parameter_struct::r_cut |
unscaled r_cut_iL for use with fast inline functions only
Definition at line 153 of file p3m-common.h.
Referenced by dp3m_init(), dp3m_scaleby_box_l(), dp3m_set_bjerrum(), dp3m_set_params(), dp3m_set_tune_params(), ELC_init(), p3m_add_pair_force(), p3m_common_parameter_pre_init(), p3m_init(), p3m_pair_energy(), p3m_print(), p3m_scaleby_box_l(), p3m_set_bjerrum(), p3m_set_params(), p3m_set_tune_params(), tclprint_to_result_dp3m(), and tclprint_to_result_p3m().
Cutoff radius for real space electrostatics (>0), rescaled to r_cut_iL = r_cut * box_l_i.
Definition at line 129 of file p3m-common.h.
Referenced by dp3m_adaptive_tune(), dp3m_init(), dp3m_mcr_time(), dp3m_scaleby_box_l(), dp3m_set_bjerrum(), dp3m_set_params(), dp3m_set_tune_params(), p3m_adaptive_tune(), p3m_common_parameter_pre_init(), p3m_init(), p3m_mcr_time(), p3m_p3m_print_struct(), p3m_print(), p3m_print_dp3m_struct(), p3m_scaleby_box_l(), p3m_set_bjerrum(), p3m_set_params(), p3m_set_tune_params(), and recalc_global_maximal_nonbonded_cutoff().
1.7.5.1