ConformationalSampling/main.h at master · ZimmermanGroup/ConformationalSampling · GitHub

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#include <iostream>
#include <fstream>
#include <stdio.h>
#include <sys/stat.h>

#include "utils.h"
#include "mopac.h"
#include "xtb.h"
#include "stringtools.h"
#include "align.h"

#include <openbabel/mol.h>
#include <openbabel/obconversion.h>
#include <openbabel/math/align.h>

using namespace std;
using namespace OpenBabel;

void xyz_read(int natoms, string* anames, double* coords, string xyzfile);
void xyz_read_last(int natoms1, double* coords, string xyzfile);
int get_natoms(string filename);
int get_charge(string filename);
void get_all_xyz(int natoms, string* anames, vector<double*> &xyzs, string xyzfile);
int get_unique_conf(int nstruct, int* unique);
void align_and_opt(int natoms1, int natoms2, string* anames, string* anamesm, string* anamest, int* anumbers, int* anumbersm, int charget, int nstruct, bool* unique, vector<double*> xyzall, double* xyzm);
void write_all_xyz(int natoms, string* anames, double* E, vector<double*> xyzs, string xyzfile_string);
void write_all_xyz(int natoms, string* anames, int nstruct, double* E, double** xyzs, string xyzfile_string);
void write_gsm(int natoms, string* anames, int charge, int nstruct, double* E, double** xyzs, int nadd, int* adds);
void do_gsm(int nstruct);

void procedure_1(string xyzfile, string targetfile);
void procedure_2(int nconf, string xyzfile, string targetfile);

void check_bonding(int nstruct, ICoord ic1, int natoms1, string* anames, int* anumbers, vector<double*> xyzalla, bool* unique);