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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
// $Id: files.h,v 1.3 2003/11/29 14:47:11 oliver Exp $
enum RuleType
{
CHARGES_AND_RADII,
CHARGES,
RADII
};
// read the contents of a PDB file and assign
// charges and radii
void readPDBFile(const String& filename);
// Write the PDB files
void writeSystem();
// read the contents of a PDB file and assign
// charges and radii
void readHINFile(const String& filename);
// read the contents of a PDB file and assign radii
void readHINFileNoAssignment(const String& filename);
// read an option file
void readOptionFile(const String& filename);
// read a radius file
void readRadiusFile(const String& filename);
// read a charge file
void readChargeFile(const String& filename);
// read a charge and radius rule file
void readRuleFile(const String& filename, RuleType rule_type);
// dump the positions, charges, and radii to a file
void dumpFile();
void normalizeNames(System& system);
void buildBonds(System& system);
void checkStructures();
void setup();
void singlePoint();
void optimize();
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