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Commit 6aa482bd authored by David Sehnal's avatar David Sehnal
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Fix secondary struct assignment

parent 72190cf9
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...@@ -69,6 +69,7 @@ function addHelices(cat: mmCIF['struct_conf'], map: SecondaryStructureMap, eleme ...@@ -69,6 +69,7 @@ function addHelices(cat: mmCIF['struct_conf'], map: SecondaryStructureMap, eleme
key: elements.length key: elements.length
}; };
elements[elements.length] = element; elements[elements.length] = element;
const asymId = beg_label_asym_id.value(i)!; const asymId = beg_label_asym_id.value(i)!;
...@@ -134,7 +135,7 @@ function assignSecondaryStructureEntry(hierarchy: AtomicHierarchy, entry: Second ...@@ -134,7 +135,7 @@ function assignSecondaryStructureEntry(hierarchy: AtomicHierarchy, entry: Second
const { endSeqNumber, endInsCode, key, type } = entry; const { endSeqNumber, endInsCode, key, type } = entry;
let rI = resStart; let rI = resStart;
while (rI < resEnd) { while (rI <= resEnd) {
const seqNumber = label_seq_id.value(rI); const seqNumber = label_seq_id.value(rI);
data.type[rI] = type; data.type[rI] = type;
data.key[rI] = key; data.key[rI] = key;
...@@ -149,18 +150,18 @@ function assignSecondaryStructureEntry(hierarchy: AtomicHierarchy, entry: Second ...@@ -149,18 +150,18 @@ function assignSecondaryStructureEntry(hierarchy: AtomicHierarchy, entry: Second
} }
function assignSecondaryStructureRanges(hierarchy: AtomicHierarchy, map: SecondaryStructureMap, data: SecondaryStructureData) { function assignSecondaryStructureRanges(hierarchy: AtomicHierarchy, map: SecondaryStructureMap, data: SecondaryStructureData) {
const { segments: chainSegments, count: chainCount } = hierarchy.chainSegments; const { segments: chainAtomSegments, count: chainCount } = hierarchy.chainSegments;
const { segmentMap: residueIndex } = hierarchy.residueSegments;
const { label_asym_id } = hierarchy.chains; const { label_asym_id } = hierarchy.chains;
const { label_seq_id, pdbx_PDB_ins_code } = hierarchy.residues; const { label_seq_id, pdbx_PDB_ins_code } = hierarchy.residues;
for (let cI = 0; cI < chainCount; cI++) { for (let cI = 0; cI < chainCount; cI++) {
const resStart = chainSegments[cI], resEnd = chainSegments[cI + 1]; const resStart = residueIndex[chainAtomSegments[cI]], resEnd = residueIndex[chainAtomSegments[cI + 1] - 1];
const asymId = label_asym_id.value(cI); const asymId = label_asym_id.value(cI);
if (map.has(asymId)) { if (map.has(asymId)) {
const entries = map.get(asymId)!; const entries = map.get(asymId)!;
for (let rI = resStart; rI < resEnd; rI++) { for (let rI = resStart; rI <= resEnd; rI++) {
const seqNumber = label_seq_id.value(rI); const seqNumber = label_seq_id.value(rI);
if (entries.has(seqNumber)) { if (entries.has(seqNumber)) {
const entry = entries.get(seqNumber)!; const entry = entries.get(seqNumber)!;
......
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