10 #ifndef _RD_CONFORMER_H 11 #define _RD_CONFORMER_H 15 #include <boost/smart_ptr.hpp> 28 const char *
message ()
const {
return _msg.c_str(); };
47 Conformer() : df_is3D(true), d_id(0), dp_mol(NULL) {
52 Conformer(
unsigned int numAtoms) : df_is3D(true), d_id(0), dp_mol(NULL) {
56 d_positions.resize(0);
70 d_positions.resize(size);
75 d_positions.reserve(size);
96 if (atomId >= d_positions.size()) {
99 d_positions[atomId] = position;
103 inline unsigned int getId()
const {
return d_id;}
106 inline void setId(
unsigned int id) {
112 return d_positions.size();
123 void setOwningMol(
ROMol *mol);
126 void setOwningMol(
ROMol &mol);
std::vector< Point3D > POINT3D_VECT
ROMol is a molecule class that is intended to have a fixed topology.
Includes a bunch of functionality for handling Atom and Bond queries.
boost::shared_ptr< Conformer > CONFORMER_SPTR