Fixed bad nbr_of_frames calculation due to truncation.

anadynamics · May 10, 2018 · 882d4f7 · 882d4f7
1 parent c3a0144
commit 882d4f7
Showing 1 changed file with 3 additions and 1 deletion.
diff --git a/src/ANAmd.cpp b/src/ANAmd.cpp
@@ -26,7 +26,9 @@ int MD_ANA(const std::string& in_filename, const std::string& in_md_filename,
     double poly_vol = 0;
     unsigned int frame_cnt = 1;
     unsigned int max_atom_cnt = 0;
-    const unsigned int nbr_of_frames = (md_end - md_start + 1) / md_step;
+    const auto nbr_of_frames =
+        ceil((md_end - md_start + 1) / static_cast<float>(md_step));
+
     std::vector<unsigned int> atom_cnt_md(nbr_of_frames);
     std::vector<unsigned int> CA_indices, AA_indices, include_CH_atoms;
     std::vector<unsigned int> hetatm_atoms;