00001 00004 //C Copyright (C) 2000-2006 Kevin Cowtan and University of York 00005 //L 00006 //L This library is free software and is distributed under the terms 00007 //L and conditions of version 2.1 of the GNU Lesser General Public 00008 //L Licence (LGPL) with the following additional clause: 00009 //L 00010 //L `You may also combine or link a "work that uses the Library" to 00011 //L produce a work containing portions of the Library, and distribute 00012 //L that work under terms of your choice, provided that you give 00013 //L prominent notice with each copy of the work that the specified 00014 //L version of the Library is used in it, and that you include or 00015 //L provide public access to the complete corresponding 00016 //L machine-readable source code for the Library including whatever 00017 //L changes were used in the work. (i.e. If you make changes to the 00018 //L Library you must distribute those, but you do not need to 00019 //L distribute source or object code to those portions of the work 00020 //L not covered by this licence.)' 00021 //L 00022 //L Note that this clause grants an additional right and does not impose 00023 //L any additional restriction, and so does not affect compatibility 00024 //L with the GNU General Public Licence (GPL). If you wish to negotiate 00025 //L other terms, please contact the maintainer. 00026 //L 00027 //L You can redistribute it and/or modify the library under the terms of 00028 //L the GNU Lesser General Public License as published by the Free Software 00029 //L Foundation; either version 2.1 of the License, or (at your option) any 00030 //L later version. 00031 //L 00032 //L This library is distributed in the hope that it will be useful, but 00033 //L WITHOUT ANY WARRANTY; without even the implied warranty of 00034 //L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU 00035 //L Lesser General Public License for more details. 00036 //L 00037 //L You should have received a copy of the CCP4 licence and/or GNU 00038 //L Lesser General Public License along with this library; if not, write 00039 //L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. 00040 //L The GNU Lesser General Public can also be obtained by writing to the 00041 //L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, 00042 //L MA 02111-1307 USA 00043 00044 00045 #ifndef CLIPPER_MINIMOL_UTILS 00046 #define CLIPPER_MINIMOL_UTILS 00047 00048 00049 #include "minimol.h" 00050 00051 00052 namespace clipper { 00053 00054 00056 00058 class MAtomIndex { 00059 public: 00061 MAtomIndex() { p = -1; } 00063 MAtomIndex( const int& polymer, const int& monomer, const int& atom ) : p(polymer), m(monomer), a(atom) {} 00065 bool is_null() const { return p >= 0; } 00066 const int& polymer() const { return p; } 00067 const int& monomer() const { return m; } 00068 const int& atom() const { return a; } 00069 friend inline bool operator < ( MAtomIndex i1, MAtomIndex i2 ) { return ( i1.p < i2.p || ( i1.p == i2.p && ( i1.m < i2.m || ( i1.m == i2.m && i1.a < i2.a ) ) ) ); } 00070 private: 00071 int p, m, a; 00072 }; 00073 00075 00078 class MAtomIndexSymmetry : public MAtomIndex { 00079 public: 00081 MAtomIndexSymmetry() {} 00083 MAtomIndexSymmetry( const int& polymer, const int& monomer, const int& atom , const int& symm ) : MAtomIndex(polymer,monomer,atom), s(symm) {} 00084 const int& symmetry() const { return s; } 00085 private: 00086 int s; 00087 }; 00088 00090 00091 class MAtomNonBond { 00092 public: 00094 MAtomNonBond() {} 00096 MAtomNonBond( const clipper::MiniMol& mol, double rad = 5.0 ); 00098 std::vector<MAtomIndexSymmetry> atoms_near( const clipper::Coord_orth& co, double rad ) const; 00099 std::vector<MAtomIndexSymmetry> operator() ( const clipper::Coord_orth& co, double rad ) const; 00100 void debug() const; 00101 private: 00102 const MiniMol* mol_; 00103 double rad_; 00104 Spacegroup spgr; 00105 Cell cell; 00106 Grid_sampling grid; 00107 std::vector<int> lookup; 00108 std::vector<MAtomIndexSymmetry> atoms; 00109 }; 00110 00111 } // namespace clipper 00112 00113 #endif 00114