11 #ifndef _RD_CONFORMER_H 12 #define _RD_CONFORMER_H 16 #include <boost/smart_ptr.hpp> 29 const char *
message()
const {
return _msg.c_str(); };
47 Conformer() : df_is3D(true), d_id(0), dp_mol(NULL) { d_positions.clear(); };
50 Conformer(
unsigned int numAtoms) : df_is3D(true), d_id(0), dp_mol(NULL) {
54 d_positions.resize(0);
67 void resize(
unsigned int size) { d_positions.resize(size); }
70 void reserve(
unsigned int size) { d_positions.reserve(size); }
86 return getAtomPos(rdcast<unsigned int>(atomId));
94 return getAtomPos(rdcast<unsigned int>(atomId));
100 if (atomId >= d_positions.size()) {
103 d_positions[atomId] = position;
108 return setAtomPos(rdcast<unsigned int>(atomId), position);
111 inline unsigned int getId()
const {
return d_id; }
114 inline void setId(
unsigned int id) { d_id = id; }
117 inline unsigned int getNumAtoms()
const {
return rdcast<unsigned int>(d_positions.size()); }
118 inline bool is3D()
const {
return df_is3D; }
119 inline void set3D(
bool v) { df_is3D = v; }
124 void setOwningMol(
ROMol *mol);
127 void setOwningMol(
ROMol &mol);
bool hasNonZeroZCoords(const Conformer &conf)
Returns true if any of the z coords are non zero, false otherwise.
std::vector< Point3D > POINT3D_VECT
#define RDKIT_GRAPHMOL_EXPORT
boost::shared_ptr< Conformer > CONFORMER_SPTR