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set to zero on underflow to avoid std::stod() throwing an out-of-range exception

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This commit is contained in:
Axel Kohlmeyer
2024-07-30 22:23:55 -04:00
parent cc1e0ac9c5
commit 7e3d613c80
1 changed files with 6 additions and 0 deletions
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6
src/variable.cpp
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@ -46,6 +46,7 @@
#include <cmath> #include <cmath>
#include <cstring> #include <cstring>
#include <functional> #include <functional>
#include <limits>
#include <unordered_map> #include <unordered_map>
using namespace LAMMPS_NS; using namespace LAMMPS_NS;
@ -1013,6 +1014,8 @@ char *Variable::retrieve(const char *name)
} else if (style[ivar] == EQUAL) { } else if (style[ivar] == EQUAL) {
double answer = evaluate(data[ivar][0],nullptr,ivar); double answer = evaluate(data[ivar][0],nullptr,ivar);
// round to zero on underflow
if (fabs(answer) < std::numeric_limits<double>::min()) answer = 0.0;
delete[] data[ivar][1]; delete[] data[ivar][1];
data[ivar][1] = utils::strdup(fmt::format("{:.15g}",answer)); data[ivar][1] = utils::strdup(fmt::format("{:.15g}",answer));
str = data[ivar][1]; str = data[ivar][1];
@ -1122,6 +1125,8 @@ double Variable::compute_equal(int ivar)
} }
} }
// round to zero on underflow
if (fabs(value) < std::numeric_limits<double>::min()) value = 0.0;
eval_in_progress[ivar] = 0; eval_in_progress[ivar] = 0;
return value; return value;
} }
@ -1136,6 +1141,7 @@ double Variable::compute_equal(const std::string &str)
{ {
char *ptr = utils::strdup(str); char *ptr = utils::strdup(str);
double val = evaluate(ptr,nullptr,-1); double val = evaluate(ptr,nullptr,-1);
if (fabs(val) < std::numeric_limits<double>::min()) val = 0.0;
delete[] ptr; delete[] ptr;
return val; return val;
} }