dih shifts with correlated data. test it!

moldyn · Jan 7, 2016 · ccaff4e · ccaff4e
1 parent 3aa947d
commit ccaff4e
Showing 1 changed file with 14 additions and 3 deletions.
diff --git a/src/file_io.cpp b/src/file_io.cpp
@@ -142,31 +142,42 @@ namespace FastPCA {
         dih_shifts = FastPCA::Periodic::dih_shifts(file_in, mem_buf_size);
         if (use_correlation) {
           for (std::size_t i=0; i < dih_shifts.size(); ++i) {
-            //TODO: check signs
-            dih_shifts[i] = (means[i] - dih_shifts[i]) * sigmas[i];
+            dih_shifts[i] = (dih_shifts[i] - means[i]) * sigmas[i];
           }
         }
       }
       // projections
+
+//TODO debug
+//DataFileWriter<double> fh_orig("dih_orig");
+//DataFileWriter<double> fh_orig_scaled("dih_orig_scaled");
+//DataFileWriter<double> fh_cov_shift("dih_cov_shift");
+//DataFileWriter<double> fh_corr_shift("dih_corr_shift");
+//DataFileWriter<double> fh_mean_shift("dih_mean_shift");
+
       bool append_to_file = false;
       DataFileReader<double> fh_file_in(file_in, mem_buf_size);
       DataFileWriter<double> fh_file_out(file_out);
       read_blockwise(fh_file_in, [&](Matrix<double>& m) {
         // convert degrees to radians
         FastPCA::deg2rad_inplace(m);
+//fh_orig.write(m, append_to_file);
         if (use_correlation || (! use_dih_shifts)) {
           // shift by periodic means
           FastPCA::Periodic::shift_matrix_columns_inplace(m, means);
+//fh_mean_shift.write(m, append_to_file);
         } else if (use_dih_shifts) {
           // shift by optimal dih-shifts
           FastPCA::Periodic::shift_matrix_columns_inplace(m, dih_shifts);
+//fh_cov_shift.write(m, append_to_file);
         }
         if (use_correlation) {
           // scale data by sigmas for correlated projections
           FastPCA::scale_matrix_columns_inplace(m, sigmas);
+//fh_orig_scaled.write(m, append_to_file);
           if (use_dih_shifts) {
-          //TODO: check if this is working
             FastPCA::Periodic::shift_matrix_columns_inplace(m, dih_shifts, scaled_periodicities);
+//fh_corr_shift.write(m, append_to_file);
           }
         }
         // output