7 #ifndef BALL_NMR_EFSHIFTPROCESSOR_H 8 #define BALL_NMR_EFSHIFTPROCESSOR_H 10 #ifndef BALL_NMR_SHIFT_MODULE_H 14 #ifndef BALL_KERNEL_EXPRESSION_H 39 static const
char* PROPERTY__EF_SHIFT;
136 virtual
bool finish()
155 std::list<Atom*> effector_list_;
167 std::vector<
float> epsilon1_;
171 std::vector<
float> epsilon2_;
182 bool exclude_residue_field_;
189 bool exclude_adjacent_residue_field_;
196 bool carbonyl_influences_amide_field_;
204 bool exclude_solvent_field_;
227 float charge_factor_;
234 void printParameters_();
235 void printEffectors_();
236 void printTargets_();
241 void postprocessing_();
247 #endif // BALL_NMR_EFSHIFTPROCESSOR_H #define BALL_CREATE(name)
-*- Mode: C++; tab-width: 2; -*-