Merge pull request BVLC#21 from gnina/lrp

Score mapping is failing on some differently (but correctly) formatted PDB's
gnina · Jan 30, 2018 · 7cdb0d5 · 7cdb0d5
2 parents 5485c31 + 8b68f61
commit 7cdb0d5
Showing 1 changed file with 5 additions and 0 deletions.
diff --git a/include/caffe/layers/molgrid_data_layer.hpp b/include/caffe/layers/molgrid_data_layer.hpp
@@ -678,6 +678,11 @@ class MolGridDataLayer : public BaseDataLayer<Dtype> {
 template<typename T>
 static string xyz_to_string(T x, T y, T z)
 {
+    //avoid negative zeros in string representation
+    if(x == 0) x = 0;
+    if(y == 0) y = 0;
+    if(z == 0) z = 0;
+
     std::stringstream ss;
     ss << std::fixed << std::setprecision(3) << x;
     std::string rounded_x = ss.str();