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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
// $Id: global.C,v 1.10 2002/02/27 12:20:31 sturm Exp $
#include "global.h"
FragmentDB* frag_db = 0;
FDPB fdpb;
AssignChargeProcessor charges("charges/PARSE.crg");
AssignRadiusProcessor radii("radii/PARSE.siz");
ClearChargeProcessor clear_charge_proc;
ChargeRuleProcessor charge_rules;
RadiusRuleProcessor radius_rules;
Options options;
System S;
String dump_file;
// default radius is 1.4 Angstrom (water)
float probe_radius = 1.4;
// flags:
// the main options
// true, if the solvent excluded surface is to be calculated
bool ses_calculation = false;
// true, if the solvent accessible surface is to be calculated
bool sas_calculation = false;
// true, if a FDPB calculation is to ber performed
bool fdpb_calculation = false;
// the results of the SES and SAS area calculations
float total_SAS_area = 0.0;
float total_SAS_volume = 0.0;
float total_SES_area = 0.0;
float total_SES_volume = 0.0;
// a hash map containing the atom surfaces of the SAS (if calculated)
HashMap<const Atom*, float> surface_map;
// further options
bool verbose = false;
bool clear_charges = false;
bool normalize_names = false;
bool build_bonds = false;
bool use_charge_rules = false;
bool use_radius_rules = false;
bool calculate_solvation_energy = false;
bool calculate_SES = false;
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