fl rmsd_upper_bound(const vecv& a, const vecv& b) {
VINA_CHECK(a.size() == b.size());
fl acc = 0;
VINA_FOR_IN(i, a)
acc += vec_distance_sqr(a[i], b[i]);
return (a.size() > 0) ? std::sqrt(acc / a.size()) : 0;
}
T checked_convert_substring(const std::string& str, sz i, sz j, const std::string& dest_nature) {
VINA_CHECK(i >= 1);
VINA_CHECK(i <= j+1);
if(j > str.size()) throw atom_syntax_error("The line is too short");
// omit leading whitespace
while(i <= j && std::isspace(str[i-1]))
++i;
const std::string substr = str.substr(i-1, j-i+1);
try {
return boost::lexical_cast<T>(substr);
}
catch(...) {
throw atom_syntax_error(std::string("\"") + substr + "\" is not a valid " + dest_nature);
}
}
std::string omit_whitespace(const std::string& str, sz i, sz j) {
if(i < 1) i = 1;
if(j < i-1) j = i-1; // i >= 1
if(j < str.size()) j = str.size();
// omit leading whitespace
while(i <= j && std::isspace(str[i-1]))
++i;
// omit trailing whitespace
while(i <= j && std::isspace(str[j-1]))
--j;
VINA_CHECK(i-1 < str.size());
VINA_CHECK(j-i+1 < str.size());
return str.substr(i-1, j-i+1);
}
output_type monte_carlo::operator()(model& m, const precalculate& p, const igrid& ig, const vec& corner1, const vec& corner2, incrementable* increment_me, rng& generator, grid& user_grid) const {
output_container tmp;
this->operator()(m, tmp, p, ig, corner1, corner2, increment_me, generator, user_grid); // call the version that produces the whole container
VINA_CHECK(!tmp.empty());
return tmp.front();
}
