temp.resize(0);
gmx::RVec tempA;
for (const auto &i : inputBetaLists) {
- std::cout << i.size() << std::endl;
- std::cout << frame[inputCA[i[i.size() - 1]]][0] << std::endl;
- std::cout << frame[inputCA[i[i.size() - 2]]][0] << std::endl;
- std::cout << frame[inputCA[i[0]]][0] << std::endl;
- std::cout << frame[inputCA[i[1]]][0] << std::endl;
tempA = frame[inputCA[i[i.size() - 1]]] + frame[inputCA[i[i.size() - 2]]] - frame[inputCA[i[1]]] - frame[inputCA[i[0]]];
tempA /= tempA.norm();
temp.push_back(tempA);
std::cout << "\n\ntest001\n";
betaListsRVecsEvaluation(trajectoryFrame, betaLists[frnr], betaListsRVecs, indexCA);
std::cout << "\n\ntest002\n";
+
+ std::cout << aminoacidsIndex.size();
+
+
for (size_t i = 0; i < colorsToPeptide.size(); ++i) {
if (colorsToPeptide[i]) {
searchNearBetaLists(trajectoryFrame, betaLists[frnr], colorsNames[i], colorsToBeta[i], aminoacidsIndex, effRad * 9000);