Changes in src/Parser/PdbAtomInfoContainer.cpp [4fbca9c:16462f]

File:

• src/Parser/PdbAtomInfoContainer.cpp (modified) (9 diffs)

src/Parser/PdbAtomInfoContainer.cpp

@@ -24 +24 @@
 #include "Helpers/toString.hpp"
 //#include "Helpers/Verbose.hpp"
+#include "LinearAlgebra/Vector.hpp"
 #include "PdbAtomInfoContainer.hpp"
 
 
 PdbAtomInfoContainer::PdbAtomInfoContainer() :
+  token("ATOM"),
   serial(0),
   name("-"),
-  altloc('0'),
+  altLoc('0'),
   resName("-"),
   chainID('0'),
@@ -37 +39 @@
   occupancy(0.),
   tempFactor(0.),
+  element(""),
   charge(0)
 {}
@@ -46 +49 @@
 {
   switch (key) {
+    case PdbKey::token :
+      ScanKey(token, value);
+      break;
     case PdbKey::serial :
       ScanKey(serial, value);
@@ -52 +58 @@
       ScanKey(name, value);
       break;
-    case PdbKey::altloc :
-      ScanKey(altloc, value);
+    case PdbKey::altLoc :
+      ScanKey(altLoc, value);
       break;
     case PdbKey::resName :
@@ -67 +73 @@
       ScanKey(iCode, value);
       break;
+    case PdbKey::X :
+      ScanKey(XYZ[0], value);
+      break;
+    case PdbKey::Y :
+      ScanKey(XYZ[1], value);
+      break;
+    case PdbKey::Z :
+      ScanKey(XYZ[2], value);
+      break;
     case PdbKey::occupancy :
       ScanKey(occupancy, value);
@@ -72 +87 @@
     case PdbKey::tempFactor :
       ScanKey(tempFactor, value);
+      break;
+    case PdbKey::element :
+      ScanKey(element, value);
       break;
     case PdbKey::charge :
@@ -82 +100 @@
 }
 
-std::string PdbAtomInfoContainer::get(const PdbKey::PdbDataKey key) const
+template <>
+std::string PdbAtomInfoContainer::get<std::string>(const PdbKey::PdbDataKey key) const
 {
   switch (key) {
+    case PdbKey::token :
+      return toString(token);
     case PdbKey::serial :
       return toString(serial);
     case PdbKey::name :
       return toString(name);
-    case PdbKey::altloc :
-      return toString(altloc);
+    case PdbKey::altLoc :
+      return toString(altLoc);
     case PdbKey::resName :
       return toString(resName);
@@ -99 +120 @@
     case PdbKey::iCode :
       return toString(iCode);
+    case PdbKey::X :
+      return toString(XYZ[0]);
+    case PdbKey::Y :
+      return toString(XYZ[1]);
+    case PdbKey::Z :
+      return toString(XYZ[2]);
     case PdbKey::occupancy :
       return toString(occupancy);
     case PdbKey::tempFactor :
       return toString(tempFactor);
+    case PdbKey::element :
+      return toString(element);
     case PdbKey::charge :
       return toString(charge);
@@ -111 +140 @@
 }
 
+template <>
+int PdbAtomInfoContainer::get<int>(const PdbKey::PdbDataKey key) const
+{
+  switch (key) {
+    case PdbKey::serial :
+      return serial;
+    case PdbKey::resSeq :
+      return resSeq;
+    case PdbKey::charge :
+      return charge;
+    default :
+      std::cout << "Unknown key or not presentable as int: " << key << std::endl;
+      return 0;
+  }
+}
+
+template <>
+double PdbAtomInfoContainer::get<double>(const PdbKey::PdbDataKey key) const
+{
+  switch (key) {
+    case PdbKey::X :
+      return XYZ[0];
+    case PdbKey::Y :
+      return XYZ[1];
+    case PdbKey::Z :
+      return XYZ[2];
+    case PdbKey::occupancy :
+      return occupancy;
+    case PdbKey::tempFactor :
+      return tempFactor;
+    default :
+      std::cout << "Unknown key or not presentable as double: " << key << std::endl;
+      return 0.;
+  }
+}