| #include "DistanceRestraint.h"
|
| #include <boost/algorithm/string/trim.hpp>
|
|
|
| float DistanceRestraint::minDistanceIndices(unsigned int& index1, unsigned int& index2) const {
|
| float bestdist = std::numeric_limits<float>::max();
|
| for(unsigned int i = 0; i < p1_.size(); i++) {
|
| for(unsigned int j = 0; j < p2_.size(); j++) {
|
| float dist = p1_[i].dist(p2_[j]);
|
| if(dist < bestdist) {
|
| bestdist = dist;
|
| index1 = i;
|
| index2 = j;
|
| }
|
| }
|
| }
|
| return bestdist;
|
| }
|
|
|
| std::string DistanceRestraint::getChimeraXPseudoBond() const {
|
| unsigned int best_i = 0, best_j = 0;
|
| float bestdist = minDistanceIndices(best_i, best_j);
|
|
|
| if(p1Info_.size() == p1_.size() && p2Info_.size() == p2_.size()) {
|
|
|
| std::string res1 = p1Info_[best_i].first;
|
| boost::algorithm::trim(res1);
|
| std::string res2 = p2Info_[best_j].first;
|
| boost::algorithm::trim(res2);
|
|
|
|
|
| if(res1 == res2 && p1Info_[best_i].second == p2Info_[best_j].second)
|
| return std::string();
|
|
|
| std::string ret = "/" + p1Info_[best_i].second + ":" + res1 + "@ca /" +
|
| p2Info_[best_j].second + ":" + res2 + "@ca";
|
| if(bestdist > maxdist_) ret += " red";
|
| return ret;
|
| }
|
| return std::string();
|
| }
|
|
|
