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Use std::get for crosslink restraint particle indexes
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Speed up the crosslink restraint in release mode by
moving the bounds checks for ParticleIndexPair from
runtime to compile time.
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@benmwebb
benmwebb committed Feb 2, 2024
1 parent 2996e8e commit d8deb4c
Showing 1 changed file with 21 additions and 18 deletions.
39 changes: 21 additions & 18 deletions modules/isd/src/CrossLinkMSRestraint.cpp
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Original file line number Diff line number Diff line change
Expand Up @@ -52,25 +52,28 @@ double CrossLinkMSRestraint::get_probability() const {

for (unsigned int k = 0; k < get_number_of_contributions(); ++k) {
IMP::ParticleIndexPair ppi = ppis_[k];
double dist ;
if (ppi[0] != ppi[1]) {
core::XYZ d0(get_model(), ppi[0]), d1(get_model(), ppi[1]);
double dist;
if (std::get<0>(ppi) != std::get<1>(ppi)) {
core::XYZ d0(get_model(), std::get<0>(ppi));
core::XYZ d1(get_model(), std::get<1>(ppi));
dist =
(d0.get_coordinates() - d1.get_coordinates()).get_magnitude();
} else {
// If the residues are assigned to the same particle-domain
// get the distance as if the residue positions were randomly
// taken from within the sphere representing the domain
// Lund O, Protein Eng. 1997 Nov;10(11):1241-8.
double R=core::XYZR(get_model(), ppi[0]).get_radius();
double R=core::XYZR(get_model(), std::get<0>(ppi)).get_radius();
dist=36.0/35.0*R;
}
if (dist<0.0001){dist=0.0001;}
IMP::ParticleIndexPair sigmas = sigmass_[k];
IMP::ParticleIndex psii = psis_[k];
double psi = isd::Scale(get_model(), psii).get_scale();
double sigmai = isd::Scale(get_model(), sigmas[0]).get_scale();
double sigmaj = isd::Scale(get_model(), sigmas[1]).get_scale();
double sigmai = isd::Scale(get_model(),
std::get<0>(sigmas)).get_scale();
double sigmaj = isd::Scale(get_model(),
std::get<1>(sigmas)).get_scale();

double voli = 4.0 / 3.0 * IMP::PI * sigmai * sigmai * sigmai;
double volj = 4.0 / 3.0 * IMP::PI * sigmaj * sigmaj * sigmaj;
Expand Down Expand Up @@ -162,17 +165,17 @@ double CrossLinkMSRestraint::unprotected_evaluate(DerivativeAccumulator *accum)
ModelObjectsTemp CrossLinkMSRestraint::do_get_inputs() const {
ParticlesTemp ret;
for (unsigned int k = 0; k < get_number_of_contributions(); ++k) {
if (ppis_[k][0] == ppis_[k][1]) {
ret.push_back(get_model()->get_particle(ppis_[k][0]));
if (std::get<0>(ppis_[k]) == std::get<1>(ppis_[k])) {
ret.push_back(get_model()->get_particle(std::get<0>(ppis_[k])));
} else {
ret.push_back(get_model()->get_particle(ppis_[k][0]));
ret.push_back(get_model()->get_particle(ppis_[k][1]));
ret.push_back(get_model()->get_particle(std::get<0>(ppis_[k])));
ret.push_back(get_model()->get_particle(std::get<1>(ppis_[k])));
}
if ( sigmass_[k][0] == sigmass_[k][1]) {
ret.push_back(get_model()->get_particle(sigmass_[k][0]));
if (std::get<0>(sigmass_[k]) == std::get<1>(sigmass_[k])) {
ret.push_back(get_model()->get_particle(std::get<0>(sigmass_[k])));
} else {
ret.push_back(get_model()->get_particle(sigmass_[k][0]));
ret.push_back(get_model()->get_particle(sigmass_[k][1]));
ret.push_back(get_model()->get_particle(std::get<0>(sigmass_[k])));
ret.push_back(get_model()->get_particle(std::get<1>(sigmass_[k])));
}
ret.push_back(get_model()->get_particle(psis_[k]));
}
Expand All @@ -191,17 +194,17 @@ RestraintInfo *CrossLinkMSRestraint::get_static_info() const {

ParticleIndexes ps;
for (const auto &sigma : sigmass_) {
ps.push_back(sigma[0]);
ps.push_back(sigma[1]);
ps.push_back(std::get<0>(sigma));
ps.push_back(std::get<1>(sigma));
}
ri->add_particle_indexes("sigmas", ps);

ri->add_particle_indexes("psis", psis_);

ps.clear();
for (const auto &ppi : ppis_) {
ps.push_back(ppi[0]);
ps.push_back(ppi[1]);
ps.push_back(std::get<0>(ppi));
ps.push_back(std::get<1>(ppi));
}
ri->add_particle_indexes("endpoints", ps);

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