Merge pull request #2168 from ghutchis/fabs-in-builder

Prefer std::fabs resolves build problem on mac-current
openbabel · Apr 9, 2020 · dcbbf55 · dcbbf55
2 parents 7d810dc + ef7e96e
commit dcbbf55
Showing 1 changed file with 13 additions and 13 deletions.
diff --git a/src/builder.cpp b/src/builder.cpp
@@ -79,9 +79,9 @@ namespace OpenBabel
   {
     bool hasAllZeroCoords = true;
     for (std::size_t i = 0; i < coords.size(); ++i) {
-      if (std::abs(coords[i].x()) > 10e-8 ||
-          std::abs(coords[i].y()) > 10e-8 ||
-          std::abs(coords[i].z()) > 10e-8) {
+      if (std::fabs(coords[i].x()) > 10e-8 ||
+          std::fabs(coords[i].y()) > 10e-8 ||
+          std::fabs(coords[i].z()) > 10e-8) {
         hasAllZeroCoords = false;
         break;
       }
@@ -186,9 +186,9 @@ namespace OpenBabel
       tokenize(vs, buffer);
       if (vs.size() == 4) { // XYZ coordinates
         vector3 coord(atof(vs[1].c_str()), atof(vs[2].c_str()), atof(vs[3].c_str()));
-        if (std::abs(coord.x()) > 10e-8 ||
-            std::abs(coord.y()) > 10e-8 ||
-            std::abs(coord.z()) > 10e-8)
+        if (std::fabs(coord.x()) > 10e-8 ||
+            std::fabs(coord.y()) > 10e-8 ||
+            std::fabs(coord.z()) > 10e-8)
           hasAllZeroCoords = false;
         coords.push_back(coord);
       } else if (vs.size() == 1) { // SMARTS pattern
@@ -310,10 +310,10 @@ namespace OpenBabel
         if (bond2 == VZero || v1 == VZero) {
           vector3 vrand;
           vrand.randomUnitVector();
-          double angle = fabs(acos(dot(bond1, vrand)) * RAD_TO_DEG);
+          double angle = std::fabs(acos(dot(bond1, vrand)) * RAD_TO_DEG);
           while (angle < 45.0 || angle > 135.0) {
             vrand.randomUnitVector();
-            angle = fabs(acos(dot(bond1, vrand)) * RAD_TO_DEG);
+            angle = std::fabs(acos(dot(bond1, vrand)) * RAD_TO_DEG);
           }
           // there is no a-2 atom
           v1 = cross(bond1, vrand); // so find a perpendicular, given the random vector (this doesn't matter here)
@@ -368,7 +368,7 @@ namespace OpenBabel
         v1 = v1.normalize();
 
         if (atom->GetHyb() == 2)
-          newbond = v1; 
+          newbond = v1;
         else if (atom->GetHyb() == 3) {
           v2 = cross(bond1, bond2); // find the perpendicular
           v2.normalize();
@@ -381,10 +381,10 @@ namespace OpenBabel
            * whether PClF4 would be more likely to have an equatorial or axial Cl-P bond */
           vector3 vrand;
           vrand.randomUnitVector();
-          double angle = fabs(acos(dot(bond1, vrand)) * RAD_TO_DEG);
+          double angle = std::fabs(acos(dot(bond1, vrand)) * RAD_TO_DEG);
           while (angle < 45.0 || angle > 135.0) {
             vrand.randomUnitVector();
-            angle = fabs(acos(dot(bond1, vrand)) * RAD_TO_DEG);
+            angle = std::fabs(acos(dot(bond1, vrand)) * RAD_TO_DEG);
           }
           v1 = cross(bond1, vrand);
           v1 = v1.normalize();
@@ -810,10 +810,10 @@ namespace OpenBabel
         else
           secondDir.randomUnitVector(); // pick something at random
         // but not too shallow, or the cross product won't work well
-        double angle = fabs(acos(dot(firstDir, secondDir)) * RAD_TO_DEG);
+        double angle = std::fabs(acos(dot(firstDir, secondDir)) * RAD_TO_DEG);
         while (angle < 45.0 || angle > 135.0) {
           secondDir.randomUnitVector();
-          angle = fabs(acos(dot(firstDir, secondDir)) * RAD_TO_DEG);
+          angle = std::fabs(acos(dot(firstDir, secondDir)) * RAD_TO_DEG);
         }
         // Now we find a perpendicular vector to the fragment
         crossdir = cross(firstDir, secondDir);