00001 /********************************************************************** 00002 transform3d.h - Handle 3D transformations in space groups. 00003 00004 Copyright (C) 2007 by Jean Bréfort 00005 00006 This file is part of the Open Babel project. 00007 For more information, see <http://openbabel.sourceforge.net/> 00008 00009 This program is free software; you can redistribute it and/or 00010 modify it under the terms of the GNU General Public License as 00011 published by the Free Software Foundation; either version 2 of the 00012 License, or (at your option) any later version. 00013 00014 This program is distributed in the hope that it will be useful, 00015 but WITHOUT ANY WARRANTY; without even the implied warranty of 00016 MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the 00017 GNU General Public License for more details. 00018 ***********************************************************************/ 00019 00020 #ifndef OB_TRANSFORM_3D_H 00021 #define OB_TRANSFORM_3D_H 00022 00023 #include <openbabel/math/matrix3x3.h> 00024 #include <list> 00025 #include <string> 00026 00027 namespace OpenBabel 00028 { 00029 00035 class OBAPI transform3d: private matrix3x3, private vector3 00036 { 00037 public: 00038 transform3d(void): matrix3x3(), vector3() 00039 { 00040 } 00041 00042 transform3d(const matrix3x3 &m, const vector3 &v): matrix3x3(m), vector3(v) 00043 { 00044 Normalize(); 00045 } 00046 00047 transform3d(double s): matrix3x3(s), vector3() 00048 { 00049 } 00050 00052 transform3d(vector3 row1,vector3 row2,vector3 row3,vector3 translation): 00053 matrix3x3(row1, row2, row3), vector3(translation) 00054 { 00055 Normalize(); 00056 } 00057 00059 00060 transform3d(double d[3][3], double t[3]): matrix3x3(d), vector3(t) 00061 { 00062 Normalize(); 00063 } 00064 00065 vector3 operator *(const vector3 &); 00066 00067 transform3d operator *(const transform3d &); 00068 00069 std::string DescribeAsString() const; 00070 std::string DescribeAsValues() const; 00071 00072 void Normalize(); 00073 }; 00074 00075 typedef std::list<transform3d*>::const_iterator transform3dIterator; 00076 00077 } 00078 00079 #endif // OB_TRANSFORM_3D_H 00080
This file is part of the documentation for Open Babel, version 2.2.0.
1.5.6.