- trimmed the output format

frame # <number>
color # <number> yes/no (to peptide) a12 b12 n12 <number_of_beta_sheets>
[ avg. angles a12b12n12 (x6) each beta set next] yes/no (color stack)
[color numbers] yes/no (dipole vs. beta) [avg.angle rest_angles]

diff --git a/src/colorvec.cpp b/src/colorvec.cpp
index 8847698c3405543f64e37f466af3021e336b6acc..f35672a80de28ca5056e107eb98b34992daa074a 100644 (file)
--- a/src/colorvec.cpp
+++ b/src/colorvec.cpp
@@ -362,11 +362,12 @@ void anglesFileDump(const int frameNum, const std::string       &output,
             file << std::setw(4) << "no";
         }
         file << std::fixed;
-        file << std::setw(8) << std::setprecision(2) << colorFormation[i].a12;
-        file << std::setw(8) << std::setprecision(2) << colorFormation[i].b12;
-        file << std::setw(8) << std::setprecision(2) << colorFormation[i].n12;
+        file << std::setw(7) << std::setprecision(2) << colorFormation[i].a12;
+        file << std::setw(7) << std::setprecision(2) << colorFormation[i].b12;
+        file << std::setw(7) << std::setprecision(2) << colorFormation[i].n12;
         if (colorFormation[i].betaAngles.size() == 0) {
-            file << std::setw(4) << 0 << " [] ";
+            file << std::setw(3) << 0;
+            file << " []";
         } else {
             int temp = colorFormation[i].betaAngles.size() / 6;
             std::vector< double > betaTemp;
@@ -378,35 +379,39 @@ void anglesFileDump(const int frameNum, const std::string       &output,
             for (size_t j {0}; j < betaTemp.size(); ++j) {
                 betaTemp[j] /= static_cast< double >(temp);
             }
-            file << std::setw(4) << temp << " [ ";
+            file << std::setw(3) << temp << " [";
             for (size_t j {0}; j < betaTemp.size(); ++j) {
-                file << std::setw(8) << std::setprecision(2) << betaTemp[j];
+                file << std::setw(7) << std::setprecision(2) << betaTemp[j];
             }
             for (size_t j {0}; j < colorFormation[i].betaAngles.size(); ++j) {
-                file << std::setw(8) << std::setprecision(2) << colorFormation[i].betaAngles[j];
+                file << std::setw(7) << std::setprecision(2) << colorFormation[i].betaAngles[j];
             }
-            file << " ] ";
+            file << " ]";
         }
         if (inputStack[i].size() == 0) {
-            file << std::setw(5) << "no [] ";
+            file << std::setw(4) << "no";
+            file << " []";
         } else {
-            file << std::setw(5) << "yes";
+            file << std::setw(4) << "yes";
             file << std::setw(4) << inputStack[i].size() << " [";
             for (size_t j {0}; j < inputStack[i].size(); ++j) {
-                file << std::setw(4) << inputStack[i][j];
+                file << std::setw(3) << inputStack[i][j];
             }
-            file << " ] ";
+            file << " ]";
         }
         if (dipoleBetaAngles[i].size() == 0) {
-            file << std::setw(5) << "no [] ";
+            file << std::setw(4) << "no";
+            file << " []";
         } else {
+            file << std::setw(4) << "yes";
             double tempDBangle {0.};
             for (size_t j {0}; j < dipoleBetaAngles[i].size(); ++j) {
                 tempDBangle += dipoleBetaAngles[i][j];
             }
-            file << std::setw(8) << std::setprecision(2) << tempDBangle / dipoleBetaAngles[i].size() << " [";
+            tempDBangle /= dipoleBetaAngles[i].size();
+            file << std::setw(7) << std::setprecision(2) << tempDBangle << " [";
             for (size_t j {0}; j < dipoleBetaAngles[i].size(); ++j) {
-                file << std::setw(8) << std::setprecision(2) << dipoleBetaAngles[i][j];
+                file << std::setw(7) << std::setprecision(2) << dipoleBetaAngles[i][j];
             }
             file << " ]";
         }