7#ifndef BALL_NMR_HBONDSHIFTPROCESSOR_H
8#define BALL_NMR_HBONDSHIFTPROCESSOR_H
10#ifndef BALL_KERNEL_PTE_H
14#ifndef BALL_KERNEL_BOND_H
18#ifndef BALL_KERNEL_ATOM_H
22#ifndef BALL_NMR_SHIFT_MODULE_H
26#ifndef BALL_FORMAT_PARAMETERSECTION_H
47 static const
char* PROPERTY__HBOND_SHIFT;
123 virtual
bool start();
165 virtual
bool finish();
185 bool amide_protons_are_targets_;
189 float amide_proton_factor_ ;
193 float amide_proton_subtrahend_;
197 float amide_proton_oxygen_hydrogen_separation_distance_;
201 float alpha_proton_oxygen_hydrogen_separation_distance_;
206 bool exclude_selfinteraction_;
218 bool ShiftXwise_hydrogen_bonds_computation_;
221 void printParameters_();
222 void printEffectors_();
223 void printTargets_();
225 void postprocessing_();
230 std::map<
Atom*,
bool> donor_occupied_;
231 std::map<
Atom*,
bool> acceptor_occupied_;
#define BALL_CREATE(name)