, including all inherited members.
| add_extra_points() | KNNR | |
| add_point(double energy, double *xyz, double *grad, double *hess) | KNNR | |
| anames | KNNR | [private] |
| anumbers | KNNR | [private] |
| begin(int runnum, int natoms0) | KNNR | |
| compare_add_files(int npts1, string *filesxyz1, string *filesgrad1, string *fileshess1, string *newfilesxyz, string *newfilesgrad, string *newfileshess) | KNNR | [private] |
| distances | KNNR | [private] |
| distancesu | KNNR | [private] |
| energies | KNNR | [private] |
| file0 | KNNR | [private] |
| filesgrad | KNNR | [private] |
| fileshess | KNNR | [private] |
| filesxyz | KNNR | [private] |
| find_knn(int pt, int k, int *knn, double *knnd, int type) | KNNR | [private] |
| find_knn_xyz(double *coords, int k, int *knn, double *knnd, ICoord &ic1, ICoord &ic2) | KNNR | [private] |
| freemem() | KNNR | |
| get_distance(double *xyz1, double *xyz2, ICoord &ic1, ICoord &ic2) | KNNR | [private] |
| get_distance_u(double *xyz1, double *xyz2, ICoord &ic1, ICoord &ic2) | KNNR | [private] |
| get_distances(int npts, double **xyz, ICoord &ic1, ICoord &ic2) | KNNR | [private] |
| get_distances_u(int npts, int pt, ICoord &ic1, ICoord &ic2) | KNNR | [private] |
| get_dqpic(double *dq1, ICoord &ic1, ICoord &ic2) | KNNR | [private] |
| get_files(string fileprefix, string filesuffix, string *files) | KNNR | [private] |
| grad_knnr(double *coords, double &E1, double *grads, double *Ut, int k) | KNNR | |
| grads | KNNR | [private] |
| hess | KNNR | [private] |
| id | KNNR | [private] |
| nangles | KNNR | [private] |
| natoms | KNNR | [private] |
| nbonds | KNNR | [private] |
| nic | KNNR | [private] |
| npts | KNNR | |
| ntor | KNNR | [private] |
| predict_point(int pt, int k, ICoord &ic1, ICoord &ic2) | KNNR | [private] |
| printl | KNNR | |
| read_hess(int nic, string *filenames) | KNNR | [private] |
| read_ics(int &nbonds, int **bonds, int &nangles, int **angles, int &ntor, int **torsions, string filename) | KNNR | [private] |
| read_one_hess(int n, int nic, string filename) | KNNR | [private] |
| read_one_xyz(int n, string filename, double *coords) | KNNR | [private] |
| read_xyzs(double *energies, double **xyz, string *filenames) | KNNR | [private] |
| reassign_mem(int npts1) | KNNR | [private] |
| release_ic(ICoord &ic1, ICoord &ic2) | KNNR | [private] |
| runnum | KNNR | [private] |
| setup_ic(ICoord &ic1, ICoord &ic2) | KNNR | [private] |
| test_points(int k0) | KNNR | |
| useH | KNNR | [private] |
| xyz | KNNR | [private] |
| xyz_read(string *anames, double *coords, string xyzfile) | KNNR | [private] |
1.6.1
