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// $Id: mmdb_symop.h $
// =================================================================
//
// CCP4 Coordinate Library: support of coordinate-related
// functionality in protein crystallography applications.
//
// Copyright (C) Eugene Krissinel 2000-2013.
//
// This library is free software: you can redistribute it and/or
// modify it under the terms of the GNU Lesser General Public
// License version 3, modified in accordance with the provisions
// of the license to address the requirements of UK law.
//
// You should have received a copy of the modified GNU Lesser
// General Public License along with this library. If not, copies
// may be downloaded from http://www.ccp4.ac.uk/ccp4license.php
//
// This program is distributed in the hope that it will be useful,
// but WITHOUT ANY WARRANTY; without even the implied warranty of
// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
// GNU Lesser General Public License for more details.
//
// =================================================================
//
// 12.09.13 <-- Date of Last Modification.
// ~~~~~~~~~~~~~~~~~~~~~~~~~~~~
// -----------------------------------------------------------------
//
// **** Module : MMDB_SymOp <interface>
// ~~~~~~~~~
// **** Project : MacroMolecular Data Base (MMDB)
// ~~~~~~~~~
//
// **** Classes : mmdb::SymOp ( symmetry operators )
// ~~~~~~~~~ mmdb::SymOps ( container of symmetry operators )
//
// (C) E. Krissinel 2000-2013
//
// =================================================================
//
#ifndef __MMDB_SymOp__
#define __MMDB_SymOp__
#include "mmdb_io_stream.h"
#include "mmdb_defs.h"
namespace mmdb {
// ==================== SymOp ========================
DefineClass(SymOp);
DefineStreamFunctions(SymOp);
class SymOp : public io::Stream {
public :
SymOp ();
SymOp ( io::RPStream Object );
~SymOp();
int SetSymOp ( cpstr XYZOperation );
pstr GetSymOp ();
void Transform ( realtype & x, realtype & y, realtype & z );
void GetTMatrix ( mat44 & TMatrix ); // copies T to TMatrix
void SetTMatrix ( mat44 & TMatrix ); // copies TMatrix to T
bool CompileOpTitle ( pstr S ); // makes XYZOp from matrix T
bool CompileOpTitle ( pstr S, mat44 symMat, bool compare );
void Print (); // prints operation and matrix
void Copy ( PSymOp symOp );
void write ( io::RFile f );
void read ( io::RFile f );
protected :
pstr XYZOp;
mat44 T;
void InitSymOp ();
void FreeMemory ();
int GetOperation ( int n );
};
// ==================== SymOps ========================
enum SYMOP_RC {
SYMOP_Ok = 0,
SYMOP_NoLibFile = -1,
SYMOP_UnknownSpaceGroup = -2,
SYMOP_NoSymOps = -3,
SYMOP_WrongSyntax = -4,
SYMOP_NotAnOperation = -5,
SYMOP_ZeroDenominator = -6
};
DefineClass(SymOps);
DefineStreamFunctions(SymOps);
class SymOps : public io::Stream {
public :
SymOps ();
SymOps ( io::RPStream Object );
~SymOps();
virtual void FreeMemory();
int SetGroupSymopLib ( cpstr SpaceGroup,
cpstr symop_lib=NULL );
// Space Group is taken from symop.lib. Return Code:
// SYMOP_Ok <=> success
int SetGroup ( cpstr SpaceGroup,
cpstr syminfo_lib=NULL );
// Space Group is taken from syminfo.lib. Return Code:
// SYMOP_Ok <=> success
void Reset (); // removes all symmetry operations
virtual int AddSymOp ( cpstr XYZOperation ); // adds symmetry
// operation
void PutGroupName ( cpstr SpGroupName );
// GetNofSymOps() returns Nops -- the number of sym. operations
int GetNofSymOps ();
pstr GetSymOp ( int Nop );
// Transform(..) transforms the coordinates according to the
// symmetry operation Nop. The return code is non-zero if
// Nop is a wrong operation number (must range from 0 to Nops-1).
int Transform ( realtype & x, realtype & y, realtype & z,
int Nop );
// GetTMatrix(..) returns the coordinate transformation matrix
// for the symmetry operation Nop. The return code is non-zero if
// Nop is a wrong operation number (must range from 0 to Nops-1).
int GetTMatrix ( mat44 & TMatrix, int Nop );
void Print ();
virtual void Copy ( PSymOps symOps );
void write ( io::RFile f );
void read ( io::RFile f );
protected :
pstr SpGroup;
int Nops;
PPSymOp symOp;
void InitSymOps();
};
} // namespace mmdb
// extern void TestSymOps();
#endif
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