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calculate surface only when needed, added deuterium

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This commit is contained in:
Maarten L. Hekkelman
2020-09-02 13:51:40 +02:00
parent 71a78813e1
commit 7c5bf01090
1 changed files with 2 additions and 1 deletions
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3
src/Secondary.cpp
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@@ -1282,7 +1282,8 @@ DSSPImpl::DSSPImpl(const Structure& s, int min_poly_proline_stretch_length)
{
if (a == b)
{
std::cerr << "In the SS bonds list, the residue " << a->mM << " is bonded to itself" << std::endl;
if (cif::VERBOSE)
std::cerr << "In the SS bonds list, the residue " << a->mM << " is bonded to itself" << std::endl;
continue;
}
// throw std::runtime_error("first and second residue are the same");