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#include <iostream>
#include <fstream>
#include <string>
#include <sstream>
#include <map>
#include <vector>
using namespace std;
struct atom {
string atom_type;
int atom_number, nbonds, IDa, IDb, IDc, IDd;
double x1, y1, z1, Xa, Ya, Za, Xb, Yb, Zb, Xc, Yc, Zc, Xd, Yd, Zd;
};
int main(int argc, char* argv[]) {
if (2 != argc) {
cerr << "USAGE: bam file.input";
return 1;
}
string configLine; // string buffer for reading in the config file
bool eOutput, errOutput, mOutput, bOutput, vOutput, nnOutput; // Options for choosing which output files to generate
bool switchCode, relaxVolume;
string atomTypeOne, atomTypeTwo, atomFixed, atomToSwitchOne, atomToSwitchTwo; // strings for atoms, could be 2 char arrays
int atomQuantityOne, atomQuantityTwo, numberSwitches, relaxTime;
double bondSwitchProbOne, bondSwitchProbTwo, atomSwitchProb, temp, latticeConsts[3];
string basename; // name of output files
ifstream configFile(argv[1]);
string key, value, buffer;
map<string, string> configMap;
vector<atom> configAtoms;
configAtoms.reserve(100);
while (getline(configFile, buffer)) {
if ('#' == buffer[0])
continue;
else if (!buffer.find('=')) {
atom* n = new atom;
configFile >> n->atom_type >> n->atom_number >> n->x1 >> n->y1 >> n->z1 >> n->nbonds >> n->IDa >> n->Xa >> n->Ya >> \
n->Za >> n->IDb >> n->Xb >> n->Yb >> n->Zb >> n->IDc >> n->Xc >> n->Yc >> n->Zc >> n->IDd >> n->Xd >> n->Yd >> n->Zd;
configAtoms.push_back(*n);
}
else {
key = buffer.substr(0, buffer.find('='));
value = buffer.erase(0, buffer.find('=') + 1);
configMap[key] = value;
}
}
istringstream(configMap["output_file_prefix"]) >> basename;
istringstream(configMap["energy"]) >> boolalpha >> eOutput;
istringstream(configMap["error"]) >> boolalpha >> errOutput;
istringstream(configMap["output"]) >> boolalpha >> mOutput;
istringstream(configMap["bond"]) >> boolalpha >> bOutput;
istringstream(configMap["vasp"]) >> boolalpha >> vOutput;
istringstream(configMap["nn"]) >> boolalpha >> nnOutput;
istringstream(configMap["atom_type_1"]) >> atomTypeOne;
istringstream(configMap["atom_type_2"]) >> atomTypeTwo;
istringstream(configMap["atom_number_1"]) >> atomQuantityOne;
istringstream(configMap["atom_number_2"]) >> atomQuantityTwo;
istringstream(configMap["bond_switch_prob1"]) >> bondSwitchProbOne;
istringstream(configMap["bond_switch_prob2"]) >> bondSwitchProbTwo;
istringstream(configMap["atom_switch_code"]) >> boolalpha >> switchCode;
istringstream(configMap["atoms_to_switch"]) >> atomToSwitchOne >> atomToSwitchTwo;
istringstream(configMap["atoms_switch_prob"]) >> atomSwitchProb;
istringstream(configMap["temperature"]) >> temp;
istringstream(configMap["number_switches"]) >> numberSwitches;
istringstream(configMap["lattice_constants"]) >> latticeConsts[1] >> latticeConsts[2] >> latticeConsts[3];
istringstream(configMap["relax_volume"]) >> boolalpha >> relaxVolume;
istringstream(configMap["volume_relax_time"]) >> relaxTime;
istringstream(configMap["atoms_fixed"]) >> atomFixed;
cout << "basename is " << basename << endl;
cout << "eOutput is " << eOutput << endl;
cout << "errOutput is " << errOutput << endl;
cout << "mOutput is " << mOutput << endl;
cout << "bOutput is " << bOutput << endl;
cout << "vOutput is " << vOutput << endl;
cout << "nnOutput is " << nnOutput << endl;
cout << "atomTypeOne is " << atomTypeOne << endl;
cout << "atomTypeTwo is " << atomTypeTwo << endl;
cout << "atomQuantityOne is " << atomQuantityOne << endl;
cout << "atomQuantityTwo is " << atomQuantityTwo << endl;
cout << "bondSwitchProbOne is " << bondSwitchProbOne << endl;
cout << "bondSwitchProbTwo is " << bondSwitchProbTwo << endl;
cout << "switchCode is " << switchCode << endl;
cout << "atomToSwitchOne and Two are " << atomToSwitchOne << " " << atomToSwitchTwo << endl;
cout << "atomSwitchProb is " << atomSwitchProb << endl;
cout << "temp is " << temp << endl;
cout << "numberSwitches is " << numberSwitches << endl;
cout << "latticeConsts are " << latticeConsts[1] << " " << latticeConsts[2] << " " << latticeConsts[3] << endl;
cout << "relaxVolume is " << relaxVolume << endl;
cout << "relaxTime is " << relaxTime << endl;
cout << "atomFixed is " << atomFixed << endl;
getchar();
return 0;
}
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