00001 #ifndef KNNR_H
00002 #define KNNR_H
00003
00004 #include <iostream>
00005 #include <iomanip>
00006 #include <fstream>
00007 #include <cstdio>
00008 #include <vector>
00009 #include <cstring>
00010 #include <math.h>
00011
00012 #include "stringtools.h"
00013 #include "pTable.h"
00014 #include "constants.h"
00015 #include "utils.h"
00016
00017 class ICoord;
00018
00019 class KNNR {
00020
00021 private:
00022
00023 string file0;
00024 int runnum;
00025 string* filesxyz;
00026 string* filesgrad;
00027 string* fileshess;
00028
00029 int natoms;
00030 double** xyz;
00031 int* anumbers;
00032 string* anames;
00033
00034 int* id;
00035 double* distances;
00036 double* distancesu;
00037 double* energies;
00038 double** grads;
00039 double** hess;
00040 int* useH;
00041
00042 int nic;
00043 int nbonds; int nangles; int ntor;
00044
00045
00046 int read_ics(int& nbonds, int** bonds, int& nangles, int** angles, int& ntor, int** torsions, string filename);
00047 int read_xyzs(double* energies, double** xyz, string* filenames);
00048 double read_one_xyz(int n, string filename, double* coords);
00049
00050 void xyz_read(string* anames, double* coords, string xyzfile);
00051
00052 int read_hess(int nic, string* filenames);
00053 void read_one_hess(int n, int nic, string filename);
00054 int get_files(string fileprefix, string filesuffix, string* files);
00055
00056 void get_distances(int npts, double** xyz, ICoord& ic1, ICoord& ic2);
00057 double get_distance(double* xyz1, double* xyz2, ICoord& ic1, ICoord& ic2);
00058 void get_distances_u(int npts, int pt, ICoord& ic1, ICoord& ic2);
00059 double get_distance_u(double* xyz1, double* xyz2, ICoord& ic1, ICoord& ic2);
00060 void get_dqpic(double* dq1, ICoord& ic1, ICoord& ic2);
00061
00062 void setup_ic(ICoord& ic1, ICoord& ic2);
00063 void release_ic(ICoord& ic1, ICoord& ic2);
00064
00065
00066 int find_knn(int pt, int k, int* knn, double* knnd, int type);
00067 double predict_point(int pt, int k, ICoord& ic1, ICoord& ic2);
00068
00069
00070 int find_knn_xyz(double* coords, int k, int* knn, double* knnd, ICoord& ic1, ICoord& ic2);
00071
00072 int compare_add_files(int npts1, string* filesxyz1, string* filesgrad1, string* fileshess1, string* newfilesxyz, string* newfilesgrad, string* newfileshess);
00073 void reassign_mem(int npts1);
00074
00075 public:
00076
00077 int npts;
00078 int printl;
00079
00080 int begin(int runnum, int natoms0);
00081 double test_points(int k0);
00082 double grad_knnr(double* coords, double &E1, double* grads, double* Ut, int k);
00083 int add_extra_points();
00084 void add_point(double energy, double* xyz, double* grad, double* hess);
00085 void freemem();
00086
00087
00088 };
00089
00090 #endif
