more robust periodic boundary checks using atan2

moldyn · Dec 9, 2015 · 5ecbdad · 5ecbdad
1 parent 9ecae71
commit 5ecbdad
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Showing 2 changed files with 3 additions and 10 deletions.
diff --git a/src/file_io.cpp b/src/file_io.cpp
@@ -28,9 +28,6 @@ SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
 #include <cstdlib>
 #include <set>
 
-//TODO remove, use system implementation
-//#define PI (3.14159265358979323846264338327950288)
-
 #include "file_io.hpp"
 #include "covariance.hpp"
 
@@ -127,7 +124,7 @@ namespace FastPCA {
       DataFileReader<double> fh_file_in(file_in, mem_buf_size);
       DataFileWriter<double> fh_file_out(file_out);
       //TODO debug
-      DataFileWriter<double> fh_dih_shift_out("zzz_dih_shifted.dat");
+      //DataFileWriter<double> fh_dih_shift_out("zzz_dih_shifted.dat");
       bool append_to_file = false;
       while ( ! fh_file_in.eof()) {
         Matrix<double> m = fh_file_in.next_block();
@@ -137,7 +134,7 @@ namespace FastPCA {
             FastPCA::deg2rad_inplace(m);
             FastPCA::Periodic::shift_matrix_columns_inplace(m, dih_shifts);
             //TODO debug
-            fh_dih_shift_out.write(m, append_to_file);
+            //fh_dih_shift_out.write(m, append_to_file);
           } else {
             // default behaviour: shift by periodic means
             FastPCA::deg2rad_inplace(m);

diff --git a/src/util.hxx b/src/util.hxx
@@ -145,11 +145,7 @@ namespace FastPCA {
         for (i=0; i < n_rows; ++i) {
           m(i,j) = m(i,j) - shifts[j];
           // periodic boundary checks
-          if (m(i,j) < -M_PI) {
-            m(i,j) = m(i,j) + 2*M_PI;
-          } else if (m(i,j) > M_PI) {
-            m(i,j) = m(i,j) - 2*M_PI;
-          }
+          m(i,j) = atan2(sin(m(i,j)), cos(m(i,j)));
         }
       }
     }