cleanup extrapolation table

MFTabriz · May 30, 2023 · 6c8fa90 · 6c8fa90
1 parent 00d6b6d
commit 6c8fa90
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Showing 2 changed files with 32 additions and 19 deletions.
diff --git a/src/slabcc.cpp b/src/slabcc.cpp
@@ -446,25 +446,33 @@ int main(int argc, char *argv[]) {
     }
 
     log->debug("--------------------------------------------------------");
-    std::string extrapolation_header = "Scaling\tE_periodic\t\tmodel's charge";
+    std::stringstream extrapolation_outputstream;
+    extrapolation_outputstream << std::left << std::setw(10) << "Scaling"
+                               << std::setw(20) << "E_periodic" << std::setw(20)
+                               << "model's charge";
     if (model.type != model_type::bulk) {
-      extrapolation_header += "\t\tinterfaces";
+      extrapolation_outputstream << std::setw(40) << "interfaces";
     }
-    extrapolation_header += "\t\tcharge position";
-    log->debug(extrapolation_header);
+    extrapolation_outputstream << std::setw(20) << "charge position";
+    log->debug(extrapolation_outputstream.str());
+    extrapolation_outputstream.str(std::string());
+
     const arma::rowvec2 interface_pos =
         model.interfaces * model.cell_vectors_lengths(model.normal_direction);
-    std::string extrapolation_info = "1.000\t\t" + to_string(EperModel0) +
-                                     "\t" + to_string(model.total_charge);
+    extrapolation_outputstream << std::left << std::setw(10)
+                               << std::to_string(1.0) << std::setw(20)
+                               << to_string(EperModel0) << std::setw(20)
+                               << to_string(model.total_charge);
     if (model.type != model_type::bulk) {
-      extrapolation_info += "\t" + to_string(interface_pos);
+      extrapolation_outputstream << std::setw(40) << to_string(interface_pos);
     }
     for (arma::uword i = 0; i < model.charge_position.n_rows; ++i) {
-      extrapolation_info +=
-          "\t" + to_string(model.charge_position(i, model.normal_direction) *
-                           model.cell_vectors_lengths(model.normal_direction));
+      extrapolation_outputstream
+          << std::setw(20)
+          << to_string(model.charge_position(i, model.normal_direction) *
+                       model.cell_vectors_lengths(model.normal_direction));
     }
-    log->debug(extrapolation_info);
+    log->debug(extrapolation_outputstream.str());
     arma::rowvec Es = arma::zeros<arma::rowvec>(extrapol_steps_num - 1),
                  sizes = Es;
     std::tie(Es, sizes) =

diff --git a/src/slabcc_model.cpp b/src/slabcc_model.cpp
@@ -551,18 +551,23 @@ slabcc_model::extrapolate(int extrapol_steps_num, double extrapol_steps_size) {
                            voxel_vol * Hartree_to_eV;
     const arma::rowvec2 interface_pos =
         interfaces * cell_vectors_lengths(normal_direction);
-    std::string extrapolation_info = ::to_string(extrapol_factor) + "\t\t" +
-                                     to_string(EperModel) + "\t" +
-                                     ::to_string(total_charge);
+
+    std::stringstream extrapolation_outputstream;
+    extrapolation_outputstream
+        << std::left << std::setw(10) << std::to_string(extrapol_factor)
+        << std::setw(20) << to_string(EperModel) << std::setw(20)
+        << to_string(total_charge);
     if (this->type != model_type::bulk) {
-      extrapolation_info += "\t" + to_string(interface_pos);
+      extrapolation_outputstream << std::setw(40) << to_string(interface_pos);
     }
     for (arma::uword i = 0; i < charge_position.n_rows; ++i) {
-      extrapolation_info +=
-          "\t" + to_string(charge_position(i, normal_direction) *
-                           cell_vectors_lengths(normal_direction));
+      extrapolation_outputstream
+          << std::setw(20)
+          << to_string(charge_position(i, normal_direction) *
+                       cell_vectors_lengths(normal_direction));
     }
-    log->debug(extrapolation_info);
+    log->debug(extrapolation_outputstream.str());
+    extrapolation_outputstream.str(std::string());
     Es(step - 1) = EperModel;
     sizes(step - 1) = 1.0 / extrapol_factor;
   }