10 #ifndef _RD_MOLTRANSFORMS_H_ 11 #define _RD_MOLTRANSFORMS_H_ 17 #include <Eigen/Dense> 43 bool ignoreHs =
true);
65 Eigen::Matrix3d &axes,
66 Eigen::Vector3d &moments,
67 bool ignoreHs =
false,
bool force =
false,
68 const std::vector<double> *weights = NULL);
87 bool computePrincipalAxesAndMomentsFromGyrationMatrix(
89 Eigen::Vector3d &moments,
bool ignoreHs =
false,
bool force =
false,
90 const std::vector<double> *weights = NULL);
111 bool normalizeCovar =
false,
bool ignoreHs =
true);
132 bool normalizeCovar =
false,
bool ignoreHs =
true);
142 bool ignoreHs =
true);
146 unsigned int jAtomId);
151 unsigned int jAtomId,
double value);
155 unsigned int jAtomId,
unsigned int kAtomId);
159 unsigned int jAtomId,
unsigned int kAtomId) {
166 unsigned int jAtomId,
unsigned int kAtomId,
double value);
171 unsigned int jAtomId,
unsigned int kAtomId,
178 unsigned int jAtomId,
unsigned int kAtomId,
179 unsigned int lAtomId);
183 unsigned int jAtomId,
unsigned int kAtomId,
184 unsigned int lAtomId) {
185 return (180. /
M_PI *
192 unsigned int jAtomId,
unsigned int kAtomId,
193 unsigned int lAtomId,
double value);
198 unsigned int jAtomId,
unsigned int kAtomId,
199 unsigned int lAtomId,
double value) {
ROMol is a molecule class that is intended to have a fixed topology.
The class for representing atoms.