Molecule H2()
{
int nAtoms = 2;
Eigen::Vector3d H1( 0.735000, 0.000000, 0.000000);
Eigen::Vector3d H2(-0.735000, 0.000000, 0.000000);
Eigen::MatrixXd geom(3, nAtoms);
geom.col(0) = H1.transpose();
geom.col(1) = H2.transpose();
Eigen::Vector2d charges, masses;
charges << 1.0, 1.0;
masses << 1.0078250, 1.0078250;
std::vector<Atom> atoms;
double radiusH = 1.20;
atoms.push_back( Atom("Hydrogen", "H", charges(0), masses(0), radiusH, H1, 1.0) );
atoms.push_back( Atom("Hydrogen", "H", charges(1), masses(1), radiusH, H2, 1.0) );
std::vector<Sphere> spheres;
Sphere sph2(H1, radiusH);
Sphere sph3(H2, radiusH);
spheres.push_back(sph2);
spheres.push_back(sph3);
Symmetry pGroup = buildGroup(0, 0, 0, 0);
return Molecule(nAtoms, charges, masses, geom, atoms, spheres, pGroup);
};
Molecule H3()
{
int nAtoms = 3;
Eigen::Vector3d H1( 0.735000, 0.000000, -1.333333);
Eigen::Vector3d H2(-0.735000, 0.000000, -1.333333);
Eigen::Vector3d H3( 0.000000, 0.000000, 2.666667);
Eigen::MatrixXd geom(3, nAtoms);
geom.col(0) = H1.transpose();
geom.col(1) = H2.transpose();
geom.col(2) = H3.transpose();
Eigen::Vector3d charges, masses;
charges << 1.0, 1.0, 1.0;
masses << 1.0078250, 1.0078250, 1.0078250;
std::vector<Atom> atoms;
double radiusH = (1.20 * 1.20) / convertBohrToAngstrom;
atoms.push_back( Atom("Hydrogen", "H", charges(0), masses(0), radiusH, H1, 1.0) );
atoms.push_back( Atom("Hydrogen", "H", charges(1), masses(1), radiusH, H2, 1.0) );
atoms.push_back( Atom("Hydrogen", "H", charges(2), masses(2), radiusH, H3, 1.0) );
std::vector<Sphere> spheres;
Sphere sph2(H1, radiusH);
Sphere sph3(H2, radiusH);
Sphere sph4(H3, radiusH);
spheres.push_back(sph2);
spheres.push_back(sph3);
spheres.push_back(sph4);
enum pointGroup { pgC1, pgC2, pgCs, pgCi, pgD2, pgC2v, pgC2h, pgD2h };
Symmetry pGroup;
switch(group) {
case(pgC1):
pGroup = buildGroup(0, 0, 0, 0);
break;
case(pgC2v):
// C2v as generated by Oyz and Oxz
pGroup = buildGroup(2, 1, 2, 0);
break;
default:
pGroup = buildGroup(0, 0, 0, 0);
break;
}
return Molecule(nAtoms, charges, masses, geom, atoms, spheres, pGroup);
};
Molecule::Molecule(int nat, const Eigen::VectorXd & chg, const Eigen::VectorXd & m,
const Eigen::Matrix3Xd & geo, const std::vector<Atom> & at,
const std::vector<Sphere> & sph)
: nAtoms_(nat), charges_(chg), masses_(m), geometry_(geo), atoms_(at), spheres_(sph)
{
rotor_ = findRotorType();
pointGroup_ = buildGroup(0, 0, 0, 0);
}
Molecule dummy(double radius, const Eigen::Vector3d & center)
{
std::vector<Sphere> spheres;
Sphere sph1(center, radius);
spheres.push_back(sph1);
enum pointGroup { pgC1, pgC2, pgCs, pgCi, pgD2, pgC2v, pgC2h, pgD2h };
Symmetry pGroup;
switch(group) {
case(pgC1):
pGroup = buildGroup(0, 0, 0, 0);
break;
case(pgC2):
// C2 as generated by C2z
pGroup = buildGroup(1, 3, 0, 0);
break;
case(pgCs):
// Cs as generated by Oyz
pGroup = buildGroup(1, 1, 0, 0);
break;
case(pgCi):
// Ci as generated by i
pGroup = buildGroup(1, 7, 0, 0);
break;
case(pgD2):
// D2 as generated by C2z and C2x
pGroup = buildGroup(2, 3, 6, 0);
break;
case(pgC2v):
// C2v as generated by Oyz and Oxz
pGroup = buildGroup(2, 1, 2, 0);
break;
case(pgC2h):
// C2h as generated by Oxy and i
pGroup = buildGroup(2, 4, 7, 0);
break;
case(pgD2h):
// D2h as generated by Oxy, Oxz and Oyz
pGroup = buildGroup(3, 4, 2, 1);
break;
default:
pGroup = buildGroup(0, 0, 0, 0);
break;
}
Molecule dummy(spheres);
dummy.pointGroup(pGroup);
return dummy;
};
Molecule C2H4()
{
int nAtoms = 6;
Eigen::Vector3d C1(0.0000000000, 0.0000000000, 1.2578920000);
Eigen::Vector3d H1(0.0000000000, 1.7454620000, 2.3427160000);
Eigen::Vector3d H2(0.0000000000, -1.7454620000, 2.3427160000);
Eigen::Vector3d C2(0.0000000000, 0.0000000000, -1.2578920000);
Eigen::Vector3d H3(0.0000000000, 1.7454620000, -2.3427160000);
Eigen::Vector3d H4(0.0000000000, -1.7454620000, -2.3427160000);
Eigen::MatrixXd geom(3, nAtoms);
geom.col(0) = C1.transpose();
geom.col(1) = H1.transpose();
geom.col(2) = H2.transpose();
geom.col(3) = C2.transpose();
geom.col(4) = H3.transpose();
geom.col(5) = H4.transpose();
Eigen::VectorXd charges(6), masses(6);
charges << 6.0, 1.0, 1.0, 6.0, 1.0, 1.0;
masses << 12.00, 1.0078250, 1.0078250, 12.0, 1.0078250, 1.0078250;
double radiusC = (1.70 * 1.20) / convertBohrToAngstrom;
double radiusH = (1.20 * 1.20) / convertBohrToAngstrom;
std::vector<Atom> atoms;
atoms.push_back( Atom("Carbon", "C", charges(0), masses(0), radiusC, C1, 1.0) );
atoms.push_back( Atom("Hydrogen", "H", charges(1), masses(1), radiusH, H1, 1.0) );
atoms.push_back( Atom("Hydrogen", "H", charges(2), masses(2), radiusH, H2, 1.0) );
atoms.push_back( Atom("Carbon", "C", charges(3), masses(3), radiusC, C2, 1.0) );
atoms.push_back( Atom("Hydrogen", "H", charges(4), masses(4), radiusH, H3, 1.0) );
atoms.push_back( Atom("Hydrogen", "H", charges(5), masses(5), radiusH, H4, 1.0) );
std::vector<Sphere> spheres;
Sphere sph1(C1, radiusC);
Sphere sph2(H1, radiusH);
Sphere sph3(H2, radiusH);
Sphere sph4(C2, radiusC);
Sphere sph5(H3, radiusH);
Sphere sph6(H4, radiusH);
spheres.push_back(sph1);
spheres.push_back(sph2);
spheres.push_back(sph3);
spheres.push_back(sph4);
spheres.push_back(sph5);
spheres.push_back(sph6);
// D2h as generated by Oxy, Oxz, Oyz
Symmetry pGroup = buildGroup(3, 4, 2, 1);
return Molecule(nAtoms, charges, masses, geom, atoms, spheres, pGroup);
};
Molecule::Molecule(const std::vector<Sphere> & sph)
: nAtoms_(sph.size()), spheres_(sph)
{
charges_ = Eigen::VectorXd::Ones(nAtoms_);
masses_.resize(nAtoms_);
geometry_.resize(Eigen::NoChange, nAtoms_);
for (size_t i = 0; i < nAtoms_; ++i) {
masses_(i) = spheres_[i].radius();
geometry_.col(i) = spheres_[i].center();
double charge = charges_(i);
double mass = masses_(i);
atoms_.push_back( Atom("Dummy", "Du", charge, mass, mass, geometry_.col(i)) );
}
rotor_ = findRotorType();
pointGroup_ = buildGroup(0, 0, 0, 0);
}
void Scene::buildNode(Json::Value node) {
string type = node["type"].asString();
if(type.compare("group") == 0) {
buildGroup(node);
} else if(type.compare("model") == 0) {
models.push_back(buildModel(node));
}
/*if(node.isMember("children")) {
Json::Value children = node["children"];
for(int i=0; i<children.size(); i++) {
buildNode(children[i]);
}
}*/
}
Molecule NH3()
{
int nAtoms = 4;
Eigen::Vector3d N( -0.000000000, -0.104038047, 0.000000000);
Eigen::Vector3d H1(-0.901584415, 0.481847022, -1.561590016);
Eigen::Vector3d H2(-0.901584415, 0.481847022, 1.561590016);
Eigen::Vector3d H3( 1.803168833, 0.481847022, 0.000000000);
Eigen::MatrixXd geom(3, nAtoms);
geom.col(0) = N.transpose();
geom.col(1) = H1.transpose();
geom.col(2) = H2.transpose();
geom.col(3) = H3.transpose();
Eigen::Vector4d charges, masses;
charges << 7.0, 1.0, 1.0, 1.0;
masses << 14.0030740, 1.0078250, 1.0078250, 1.0078250;
std::vector<Atom> atoms;
atoms.push_back( Atom("Nitrogen", "N", charges(0), masses(0), 2.929075493, N,
1.0) );
atoms.push_back( Atom("Hydrogen", "H", charges(1), masses(1), 2.267671349, H1,
1.0) );
atoms.push_back( Atom("Hydrogen", "H", charges(2), masses(2), 2.267671349, H2,
1.0) );
atoms.push_back( Atom("Hydrogen", "H", charges(3), masses(3), 2.267671349, H3,
1.0) );
std::vector<Sphere> spheres;
Sphere sph1(N, 2.929075493);
Sphere sph2(H1, 2.267671349);
Sphere sph3(H2, 2.267671349);
Sphere sph4(H3, 2.267671349);
spheres.push_back(sph1);
spheres.push_back(sph2);
spheres.push_back(sph3);
spheres.push_back(sph4);
// C1
Symmetry pGroup = buildGroup(0, 0, 0, 0);
return Molecule(nAtoms, charges, masses, geom, atoms, spheres, pGroup);
};
Molecule CH3()
{
int nAtoms = 4;
Eigen::Vector3d C1( 0.0006122714, 0.0000000000, 0.0000000000);
Eigen::Vector3d H1( 1.5162556382, -1.3708721537, 0.0000000000);
Eigen::Vector3d H2(-0.7584339548, 0.6854360769, 1.7695110698);
Eigen::Vector3d H3(-0.7584339548, 0.6854360769, -1.7695110698);
Eigen::MatrixXd geom(3, nAtoms);
geom.col(0) = C1.transpose();
geom.col(1) = H1.transpose();
geom.col(2) = H2.transpose();
geom.col(3) = H3.transpose();
Eigen::Vector4d charges, masses;
charges << 6.0, 1.0, 1.0, 1.0;
masses << 12.00, 1.0078250, 1.0078250, 1.0078250;
double radiusC = (1.70 * 1.20) / convertBohrToAngstrom;
double radiusH = (1.20 * 1.20) / convertBohrToAngstrom;
std::vector<Atom> atoms;
atoms.push_back( Atom("Carbon", "C", charges(0), masses(0), radiusC, C1, 1.0) );
atoms.push_back( Atom("Hydrogen", "H", charges(1), masses(1), radiusH, H1, 1.0) );
atoms.push_back( Atom("Hydrogen", "H", charges(2), masses(2), radiusH, H2, 1.0) );
atoms.push_back( Atom("Hydrogen", "H", charges(3), masses(3), radiusH, H3, 1.0) );
std::vector<Sphere> spheres;
Sphere sph1(C1, radiusC);
Sphere sph2(H1, radiusH);
Sphere sph3(H2, radiusH);
Sphere sph4(H3, radiusH);
spheres.push_back(sph1);
spheres.push_back(sph2);
spheres.push_back(sph3);
spheres.push_back(sph4);
// Cs as generated by Oxy
Symmetry pGroup = buildGroup(1, 4, 0, 0);
return Molecule(nAtoms, charges, masses, geom, atoms, spheres, pGroup);
};
void ReadKkit::undump( const vector< string >& args)
{
if ( args[1] == "kpool" )
buildPool( args );
else if ( args[1] == "kreac" )
buildReac( args );
else if ( args[1] == "kenz" )
buildEnz( args );
else if ( args[1] == "text" )
buildText( args );
else if ( args[1] == "xplot" )
buildPlot( args );
else if ( args[1] == "xgraph" )
buildGraph( args );
else if ( args[1] == "group" )
buildGroup( args );
else if ( args[1] == "geometry" )
buildGeometry( args );
else if ( args[1] == "stim" )
buildStim( args );
else if ( args[1] == "xcoredraw" )
;
else if ( args[1] == "xtree" )
;
else if ( args[1] == "xtext" )
;
else if ( args[1] == "doqcsinfo" )
;
else if ( args[1] == "kchan" )
buildChan( args );
else if ( args[1] == "xtab" )
buildTable( args );
else
cout << "ReadKkit::undump: Do not know how to build '" << args[1] <<
"'\n";
}
int solveMineSweeper(Board boardh, Board boardv) {
// Initialize groups
groupListArrayNumber = 0;
for (int x = 0; x < boardv.width; x++) {
for (int y = 0; y < boardv.height; y++) {
char cell = get(boardv, x,y);
if (cell == MINE || cell == UNKNOWN) { // Not a number!
continue;
}
Group newGroup = buildGroup(boardv, x, y);
if (newGroup.size != 0) {
addToList(newGroup);
}
}
}
while (1) {
MAYBE(printf("creation of groups complete\n"));
for (int i = 0; i < groupListArrayNumber; i++) {
for (int j = i + 1; j < groupListArrayNumber; j++) {
MAYBE(printf("G%d[%d/%d]; G%d[%d/%d]; GLAN: %d)\n", i, groupList[i].mines, groupList[i].size, j, groupList[j].mines, groupList[j].size, groupListArrayNumber));
if (groupList[i].size == groupList[j].size // Groups are
&& containedIn(groupList[i], groupList[j])) { // the same
removeFromList(j);
MAYBE(printf("remove\n"));
}
else if (containedIn(groupList[i], groupList[j])) {
//remove elements of i from j
MAYBE(printf("SUB: G%d - G%d\n", j, i));
MAYBE(printGroup(groupList[j]));
MAYBE(printGroup(groupList[i]));
groupList[j] = subtract(groupList[j],groupList[i]);
MAYBE(printGroup(groupList[j]));
}
else if (containedIn(groupList[j], groupList[i])) {
//remove elements of j from i
MAYBE(printf("SUB: G%d - G%d\n", i, j));
MAYBE(printGroup(groupList[i]));
MAYBE(printGroup(groupList[j]));
groupList[i] = subtract(groupList[i],groupList[j]);
MAYBE(printGroup(groupList[i]));
}
else if (intersectSolver(groupList[i], groupList[j])>=0) {
int x = intersectSolver(groupList[i], groupList[j]);
MAYBE(printf("FIRST: %d, SECOND: %d\n", groupList[i].mines - (groupList[i].size - x), groupList[j].mines - (groupList[j].size - x)));
MAYBE(printf("\nINTERCEPTION: mine:%d\n", x));
MAYBE(printGroup(groupList[i]));
MAYBE(printGroup(groupList[j]));
Group a, b;
a = subtract(groupList[i], groupList[j]); // LEFT
b = subtract(groupList[i], a); //isto vai dar merda!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
b.mines = x;
addToList(b);
groupList[i] = subtract(groupList[i], b);
groupList[j] = subtract(groupList[j], b);
}
else {
continue;
}
i = -1; // Reset outer for
break;
}
}
MAYBE(printf("cleaning of groups complete\n"));
bool stallAlert = 0;
int forMax = groupListArrayNumber;
for (int i = 0; i < forMax; i++){
MAYBE(printf("for i:%d forMax:%d\n",i,forMax));
int result = NEUTRAL;
if (groupList[i].mines == 0) {
for (int j =0; j < groupList[i].size; j++) {
makePlay(boardh, boardv, groupList[i].positions[j][0], groupList[i].positions[j][1], CLEAR);
MAYBE(printf("Marking Clear (%d,%d)\n", groupList[i].positions[j][0], groupList[i].positions[j][1]));
}
}
else if (groupList[i].mines == groupList[i].size) {
for (int j = 0; j < groupList[i].size; j++) {
makePlay(boardh, boardv, groupList[i].positions[j][0], groupList[i].positions[j][1], MINE);
MAYBE(printf("Marking Mine (%d,%d)\n", groupList[i].positions[j][0], groupList[i].positions[j][1]));
}
removeFromList(i);
i--;
forMax--;
}
else {
continue;
}
// Delete group
stallAlert = 1;
// maybe break;
}
for (int i = 0; i < forMax; i++){
int result = NEUTRAL;
if (groupList[i].mines == 0) {
for (int j =0; j < groupList[i].size; j++) {
Group newGroup = buildGroup(boardv, groupList[i].positions[j][0], groupList[i].positions[j][1]);
if (newGroup.size > 0) {
addToList(newGroup);
}
}
// Delete group
removeFromList(i);
i--;
forMax--;
}
}
printBoard(boardv);
if (stallAlert == 0) {
printBoard(boardv);
printBoard(boardh);
printf("Stalled!\n glan: %d \n", groupListArrayNumber);
for (int i = 0; i < groupListArrayNumber; i++) {
printGroup(groupList[i]);
}
return NEUTRAL;
}
}
}
Molecule C6H6()
{
int nAtoms = 12;
// These are in Angstrom
Eigen::Vector3d C1(5.274, 1.999, -8.568);
Eigen::Vector3d C2(6.627, 2.018, -8.209);
Eigen::Vector3d C3(7.366, 0.829, -8.202);
Eigen::Vector3d C4(6.752, -0.379, -8.554);
Eigen::Vector3d C5(5.399, -0.398, -8.912);
Eigen::Vector3d C6(4.660, 0.791, -8.919);
Eigen::Vector3d H1(4.704, 2.916, -8.573);
Eigen::Vector3d H2(7.101, 2.950, -7.938);
Eigen::Vector3d H3(8.410, 0.844, -7.926);
Eigen::Vector3d H4(7.322, -1.296, -8.548);
Eigen::Vector3d H5(4.925, -1.330, -9.183);
Eigen::Vector3d H6(3.616, 0.776, -9.196);
// Scale
C1 /= convertBohrToAngstrom;
C2 /= convertBohrToAngstrom;
C3 /= convertBohrToAngstrom;
C4 /= convertBohrToAngstrom;
C5 /= convertBohrToAngstrom;
C6 /= convertBohrToAngstrom;
H1 /= convertBohrToAngstrom;
H2 /= convertBohrToAngstrom;
H3 /= convertBohrToAngstrom;
H4 /= convertBohrToAngstrom;
H5 /= convertBohrToAngstrom;
H6 /= convertBohrToAngstrom;
Eigen::MatrixXd geom(3, nAtoms);
geom.col(0) = C1.transpose();
geom.col(1) = C2.transpose();
geom.col(2) = C3.transpose();
geom.col(3) = C4.transpose();
geom.col(4) = C5.transpose();
geom.col(5) = C6.transpose();
geom.col(6) = H1.transpose();
geom.col(7) = H2.transpose();
geom.col(8) = H3.transpose();
geom.col(9) = H4.transpose();
geom.col(10) = H5.transpose();
geom.col(11) = H6.transpose();
Eigen::VectorXd charges(12), masses(12);
charges << 6.0, 6.0, 6.0, 6.0, 6.0, 6.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0;
masses << 12.00, 12.0, 12.0, 12.0, 12.0, 12.0, 1.0078250, 1.0078250, 1.0078250,
1.0078250, 1.0078250, 1.0078250;
double radiusC = 1.70 / convertBohrToAngstrom;
double radiusH = 1.20 / convertBohrToAngstrom;
std::vector<Atom> atoms;
atoms.push_back( Atom("Carbon", "C", charges(0), masses(0), radiusC, C1, 1.0) );
atoms.push_back( Atom("Carbon", "C", charges(1), masses(1), radiusC, C2, 1.0) );
atoms.push_back( Atom("Carbon", "C", charges(2), masses(2), radiusC, C3, 1.0) );
atoms.push_back( Atom("Carbon", "C", charges(3), masses(3), radiusC, C4, 1.0) );
atoms.push_back( Atom("Carbon", "C", charges(4), masses(4), radiusC, C5, 1.0) );
atoms.push_back( Atom("Carbon", "C", charges(5), masses(5), radiusC, C6, 1.0) );
atoms.push_back( Atom("Hydrogen", "H", charges(6), masses(6), radiusH, H1, 1.0) );
atoms.push_back( Atom("Hydrogen", "H", charges(7), masses(7), radiusH, H2, 1.0) );
atoms.push_back( Atom("Hydrogen", "H", charges(8), masses(8), radiusH, H3, 1.0) );
atoms.push_back( Atom("Hydrogen", "H", charges(9), masses(9), radiusH, H4, 1.0) );
atoms.push_back( Atom("Hydrogen", "H", charges(10), masses(10), radiusH, H5, 1.0) );
atoms.push_back( Atom("Hydrogen", "H", charges(11), masses(11), radiusH, H6, 1.0) );
std::vector<Sphere> spheres;
Sphere sph1(C1, radiusC);
Sphere sph2(C2, radiusC);
Sphere sph3(C3, radiusC);
Sphere sph4(C4, radiusC);
Sphere sph5(C5, radiusC);
Sphere sph6(C6, radiusC);
Sphere sph7(H1, radiusH);
Sphere sph8(H2, radiusH);
Sphere sph9(H3, radiusH);
Sphere sph10(H4, radiusH);
Sphere sph11(H5, radiusH);
Sphere sph12(H6, radiusH);
spheres.push_back(sph1);
spheres.push_back(sph2);
spheres.push_back(sph3);
spheres.push_back(sph4);
spheres.push_back(sph5);
spheres.push_back(sph6);
spheres.push_back(sph7);
spheres.push_back(sph8);
spheres.push_back(sph9);
spheres.push_back(sph10);
spheres.push_back(sph11);
spheres.push_back(sph12);
// D2h as generated by Oxy, Oxz, Oyz
Symmetry pGroup = buildGroup(0, 0, 0, 0);
return Molecule(nAtoms, charges, masses, geom, atoms, spheres, pGroup);
};
Molecule CO2()
{
int nAtoms = 3;
Eigen::Vector3d C1( 0.0000000000, 0.0000000000, 0.0000000000);
Eigen::Vector3d O1( 2.1316110791, 0.0000000000, 0.0000000000);
Eigen::Vector3d O2(-2.1316110791, 0.0000000000, 0.0000000000);
Eigen::MatrixXd geom(3, nAtoms);
geom.col(0) = C1.transpose();
geom.col(1) = O1.transpose();
geom.col(2) = O2.transpose();
Eigen::Vector3d charges, masses;
charges << 6.0, 8.0, 8.0;
masses << 12.00, 15.9949150, 15.9949150;
std::vector<Atom> atoms;
double radiusC = (1.70 * 1.20) / convertBohrToAngstrom;
double radiusO = (1.52 * 1.20) / convertBohrToAngstrom;
atoms.push_back( Atom("Carbon", "C", charges(0), masses(0), radiusC, C1, 1.0) );
atoms.push_back( Atom("Oxygen", "O", charges(1), masses(1), radiusO, O1, 1.0) );
atoms.push_back( Atom("Oxygen", "O", charges(2), masses(2), radiusO, O2, 1.0) );
std::vector<Sphere> spheres;
Sphere sph1(C1, radiusC);
Sphere sph2(O1, radiusO);
Sphere sph3(O2, radiusO);
spheres.push_back(sph1);
spheres.push_back(sph2);
spheres.push_back(sph3);
enum pointGroup { pgC1, pgC2, pgCs, pgCi, pgD2, pgC2v, pgC2h, pgD2h };
Symmetry pGroup;
switch(group) {
case(pgC1):
pGroup = buildGroup(0, 0, 0, 0);
break;
case(pgC2):
// C2 as generated by C2z
pGroup = buildGroup(1, 3, 0, 0);
break;
case(pgCs):
// Cs as generated by Oyz
pGroup = buildGroup(1, 1, 0, 0);
break;
case(pgCi):
// Ci as generated by i
pGroup = buildGroup(1, 7, 0, 0);
break;
case(pgD2):
// D2 as generated by C2z and C2x
pGroup = buildGroup(2, 3, 6, 0);
break;
case(pgC2v):
// C2v as generated by Oyz and Oxz
pGroup = buildGroup(2, 1, 2, 0);
break;
case(pgC2h):
// C2h as generated by Oxy and i
pGroup = buildGroup(2, 4, 7, 0);
break;
case(pgD2h):
// D2h as generated by Oxy, Oxz and Oyz
pGroup = buildGroup(3, 4, 2, 1);
break;
default:
pGroup = buildGroup(0, 0, 0, 0);
break;
}
return Molecule(nAtoms, charges, masses, geom, atoms, spheres, pGroup);
};
