From 882d4f7c9cf9876819c0b031d479cdf3af47674f Mon Sep 17 00:00:00 2001
From: pbarletta <pbarletta@gmail.com>
Date: Thu, 10 May 2018 11:46:02 -0300
Subject: [PATCH] Fixed bad nbr_of_frames calculation due to truncation.

---
 src/ANAmd.cpp | 4 +++-
 1 file changed, 3 insertions(+), 1 deletion(-)

diff --git a/src/ANAmd.cpp b/src/ANAmd.cpp
index 978dddf..e280b6c 100755
--- 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;