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[alexxy/gromacs.git] / src / gromacs / fileio / mrcdensitymapheader.cpp

diff --git a/src/gromacs/fileio/mrcdensitymapheader.cpp b/src/gromacs/fileio/mrcdensitymapheader.cpp
index 86d554022af63e675d5a3e2e12449bd4255c5146..28842078ba275962092c779c3786478979e9a7e9 100644 (file)
--- a/src/gromacs/fileio/mrcdensitymapheader.cpp
+++ b/src/gromacs/fileio/mrcdensitymapheader.cpp
@@ -50,55 +50,49 @@
 
 namespace gmx
 {
-size_t numberOfExpectedDataItems(const MrcDensityMapHeader &header)
+size_t numberOfExpectedDataItems(const MrcDensityMapHeader& header)
 {
-    if (std::any_of(
-                std::begin(header.numColumnRowSection_), std::end(header.numColumnRowSection_),
-                [](auto i) { return i < 0; }))
+    if (std::any_of(std::begin(header.numColumnRowSection_), std::end(header.numColumnRowSection_),
+                    [](auto i) { return i < 0; }))
     {
-        GMX_THROW(InternalError("Cannot determine data size, because the mrc "
-                                "density map header is invalid (Negative number "
-                                "describing data extent in at least one dimension)."));
+        GMX_THROW(
+                InternalError("Cannot determine data size, because the mrc "
+                              "density map header is invalid (Negative number "
+                              "describing data extent in at least one dimension)."));
     }
 
-    return header.numColumnRowSection_[XX] * header.numColumnRowSection_[YY] * header.numColumnRowSection_[ZZ];
+    return header.numColumnRowSection_[XX] * header.numColumnRowSection_[YY]
+           * header.numColumnRowSection_[ZZ];
 }
 
-TranslateAndScale getCoordinateTransformationToLattice(const MrcDensityMapHeader &header)
+TranslateAndScale getCoordinateTransformationToLattice(const MrcDensityMapHeader& header)
 {
     constexpr real c_AAtoNmConversion = 0.1;
 
-    RVec           scale = {
-        header.extent_[XX] / (header.cellLength_[XX] * c_AAtoNmConversion),
-        header.extent_[YY] / (header.cellLength_[YY] * c_AAtoNmConversion),
-        header.extent_[ZZ] / (header.cellLength_[ZZ] * c_AAtoNmConversion)
-    };
-    const RVec     emdbOrigin {
-        header.userDefinedFloat_[12], header.userDefinedFloat_[13], header.userDefinedFloat_[14]
-    };
-    RVec translation;
+    RVec       scale = { header.extent_[XX] / (header.cellLength_[XX] * c_AAtoNmConversion),
+                   header.extent_[YY] / (header.cellLength_[YY] * c_AAtoNmConversion),
+                   header.extent_[ZZ] / (header.cellLength_[ZZ] * c_AAtoNmConversion) };
+    const RVec emdbOrigin{ header.userDefinedFloat_[12], header.userDefinedFloat_[13],
+                           header.userDefinedFloat_[14] };
+    RVec       translation;
     if (emdbOrigin[XX] == 0. && emdbOrigin[YY] == 0. && emdbOrigin[ZZ] == 0.)
     {
-        translation = RVec {
-            -header.columnRowSectionStart_[XX] / scale[XX],
-            -header.columnRowSectionStart_[YY] / scale[YY],
-            -header.columnRowSectionStart_[ZZ] / scale[ZZ]
-        };
+        translation = RVec{ -header.columnRowSectionStart_[XX] / scale[XX],
+                            -header.columnRowSectionStart_[YY] / scale[YY],
+                            -header.columnRowSectionStart_[ZZ] / scale[ZZ] };
     }
     else
     {
-        translation = {
-            -emdbOrigin[XX] * c_AAtoNmConversion,
-            -emdbOrigin[YY] * c_AAtoNmConversion,
-            -emdbOrigin[ZZ] * c_AAtoNmConversion
-        };
+        translation = { -emdbOrigin[XX] * c_AAtoNmConversion, -emdbOrigin[YY] * c_AAtoNmConversion,
+                        -emdbOrigin[ZZ] * c_AAtoNmConversion };
     }
-    return {scale, translation};
+    return { scale, translation };
 }
 
-dynamicExtents3D getDynamicExtents3D(const MrcDensityMapHeader &header)
+dynamicExtents3D getDynamicExtents3D(const MrcDensityMapHeader& header)
 {
-    return {header.numColumnRowSection_[ZZ], header.numColumnRowSection_[YY], header.numColumnRowSection_[XX]};
+    return { header.numColumnRowSection_[ZZ], header.numColumnRowSection_[YY],
+             header.numColumnRowSection_[XX] };
 };
 
 } // namespace gmx