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topoTest: Prismatic rings of HCs are now correctly identified
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@amritagos
amritagos committed Nov 3, 2019
1 parent 67e780a commit d3cb648
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Showing 2 changed files with 76 additions and 76 deletions.
151 changes: 75 additions & 76 deletions src/topo_bulk.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -752,85 +752,84 @@ int ring::findPrismatic(std::vector<std::vector<int>> rings,
std::vector<int> *listHC,
std::vector<ring::strucType> *ringType, int iring,
int jring, std::vector<int> *prismaticRings) {
int j1, j2, j3; // Used for making rings to be searched
int ringSize = 6; // This is 6 for hexagons
bool isEqual; // Tests to see if two rings have the same elements or not
std::vector<int> iTriplet; // triplet formed from iring
std::vector<int> jTriplet; // triplet formed from jring
std::vector<int> sortedRing; // triplet formed from jring
int j;

// Make all possible alternate triplets from iring
for (int k = 0; k < ringSize; k += 2) {
// Clear vector
int iIndex, jIndex; // Used for making rings to be searched
int ringSize = rings[0].size(); // This is 6 for hexagons
std::vector<int> iTriplet; // triplet formed from iring
std::vector<int> jTriplet; // triplet formed from jring
std::vector<int> common; // Common elements

// Make all possible triplets out of iring
for (int i = 0; i < ringSize; i++) {
// init
iTriplet.clear();
// -----------------------
// Get a vector out of indices in iring and jring
// Indices for making findRing out of iring and jring
j1 = k;
j2 = k + 1;
j3 = k + 2;
if (j3 >= ringSize) {
j3 -= ringSize;
}
// Make a triplet out of iring (alternate!)
// Replace this ugly code later!
iTriplet.push_back(rings[iring][j1]);
iTriplet.push_back(rings[iring][j2]);
iTriplet.push_back(rings[iring][j3]);
// -----------------------
// Once the triplet for iring has been made,
// make every possible triplet out of jring
// and combine the two to create a new vector
// Loop through every three to make a triplet
for (int m = 0; m < ringSize; m++) {
jTriplet.clear(); // Clear the triplet
// ------
// Get a triplet
for (int i = m; i < m + 3; i++) {
j = i;
if (i >= ringSize) {
j = i - ringSize;
}
jTriplet.push_back(rings[jring][j]);
} // end of getting a triplet from k
// ------
// Append iTriplet to jTriplet
jTriplet.reserve(jTriplet.size() + iTriplet.size());
jTriplet.insert(jTriplet.end(), iTriplet.begin(), iTriplet.end());
// ------
// Now search through all the rings to find a match for
// jTriplet, which contains a triplet from iring and jring
for (int kring = 0; kring < rings.size(); kring++) {
// ------
// Get a triplet
for (int m = 0; m < 3; m++) {
iIndex = i + m;
if (iIndex >= ringSize) {
iIndex -= ringSize;
}
iTriplet.push_back(rings[iring][iIndex]);
} // end of getting a triplet from iring

// -------------------------------------------
// Now that a triplet has been found, find all rings with that triplet in
// it!
for (int kring = 0; kring < ringSize; kring++) {
if (kring == ringSize - 1) {
break;
}
// If this is the same as iring or jring, skip
if (kring == iring || kring == jring) {
continue;
} // is not prismatic
//
// Now find out whether kring has the triplet or not!
common = ring::findsCommonElements(iTriplet, rings[kring]);

// If this triplet is not shared by kring
// skip
if (common.size() != 3) {
continue;
} // kring does not have iTriplet

// -----------------
// If kring does have the triplet, check to see if at least three other
// elements of kring are shared by jring
jTriplet.clear(); // init
// Make jTriplet
for (int j = 0; j < ringSize; j++) {
int katom = rings[kring][j];
auto it = std::find(iTriplet.begin(), iTriplet.end(), katom);

// If not found, add it to jTriplet
if (it == iTriplet.end()) {
jTriplet.push_back(katom);
} // update jTriplet
} // end of making jTriplet out of kring
// -----------------

// Now search for jTriplet inside jring
common = ring::findsCommonElements(jTriplet, rings[jring]);

// Update the prismatic rings
if (common.size() == 3) {
//
if (kring == iring || kring == jring) {
continue;
(*listHC).push_back(kring); // Update listHC vector
(*prismaticRings).push_back(kring); // Update prismatic rings
// Update the type inside ringType
// If the ring is already a DDC ring, it is a mixed ring
if ((*ringType)[kring] == ring::DDC) {
(*ringType)[kring] = ring::bothPrismatic;
}
//
// Test to see if findRing and kring are equal or not
//
isEqual = ring::compareRings(jTriplet, rings[kring]);
//
// If they are equal, this is a prismatic ring!
if (isEqual) {
(*listHC).push_back(kring); // Update listHC vector
(*prismaticRings).push_back(kring); // Update prismatic rings
// Update the type inside ringType
// If the ring is already a DDC ring, it is a mixed ring
if ((*ringType)[kring] == ring::DDC) {
(*ringType)[kring] = ring::bothPrismatic;
}
// If it is unclassified, it is just a prismatic ring
if ((*ringType)[kring] == ring::unclassified) {
(*ringType)[kring] = ring::HCprismatic;
}
break;
} // end of check for prismatic ring
} // end of search for match in rings for jTriplet
// ------
} // end of loop through every three for jring
// -----------------------
} // end of triplet making for iring
// If it is unclassified, it is just a prismatic ring
if ((*ringType)[kring] == ring::unclassified) {
(*ringType)[kring] = ring::HCprismatic;
} // end ring update
} // add kring to the list of prismatic rings
} // end of searching through rings for kring
// -------------------------------------------
} // end of getting pairs of triplets

return 0;
}
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1 change: 1 addition & 0 deletions tests/topo_bulk-test.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -123,6 +123,7 @@ SCENARIO("Test the HC algorithm for a single hexagonal cage.", "[topo]") {
rings.size()); // Has a value for each ring. init to zero.
// Find the number of hexagonal cages
listHC = ring::findHC(rings, &ringType, nList, &cageList);

// Assert the number of cages
REQUIRE(cageList.size() ==
1); // Evaluate condition for a single tetragonal prism
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