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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
// $Id: global.C,v 1.5 2003/12/01 07:35:10 oliver 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;
// flags:
// the main options
bool energy_calculation = false;
bool energy_minimization = false;
bool check_structures = false;
// further options
bool verbose = false;
bool normalize_names = false;
bool build_bonds = false;
bool use_selection = false;
String selection;
double max_gradient = 0.1; // kJ/(mol A)
Size max_iterations = 400;
String FF_filename = "Amber/amber96.ini";
String out_filename = "";
bool sd_minimizer = false;
double energy_limit = 500.0; // kJ/mol
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