Changes in src/helpers.hpp [f66195:be90f1]

File:

• src/helpers.hpp (modified) (5 diffs)

src/helpers.hpp

@@ -8 +8 @@
 
 using namespace std;
-
-/*********************************************** includes ***********************************/
 
 // include config.h
@@ -16 +14 @@
 #endif
 
+#include <iostream>
+#include <iomanip>
 #include <fstream>
-
+#include <sstream>
+#include <math.h>
+#include <string>
+
+#include "defs.hpp"
+#include "verbose.hpp"
 #include "memoryallocator.hpp"
 
@@ -48 +53 @@
 char *FixedDigitNumber(const int FragmentNumber, const int digits);
 bool IsValidNumber( const char *string);
-int CompareDoubles (const void * a, const void * b);
-double * ReturnFullMatrixforSymmetric(double *cell_size);
+static void performCriticalExit();
 
 /********************************************** helpful template functions *********************************/
@@ -111 +115 @@
 };
 
+/******************************** Some templates for list management ***********************************/
+
+/** Adds linking of an item to a list.
+ * \param *walker
+ * \return true - adding succeeded, false - error in list
+ */
+template <typename X> void link(X *walker, X *end)
+{
+  X *vorher = end->previous;
+  if (vorher != NULL)
+    vorher->next = walker;
+  end->previous = walker;
+  walker->previous = vorher;
+  walker->next = end;
+};
+
+/** Removes linking of an item in a list.
+ * \param *walker
+ * \return true - removing succeeded, false - given item not found in list
+ */
+template <typename X> void unlink(X *walker)
+{
+  if (walker->next != NULL)
+    walker->next->previous = walker->previous;
+  if (walker->previous != NULL)
+    walker->previous->next = walker->next;
+};
+
+/** Adds new item before an item \a *end in a list.
+ * \param *pointer   item to be added
+ * \param *end  end of list
+ * \return true - addition succeeded, false - unable to add item to list
+ */
+template <typename X>  bool add(X *pointer, X *end)
+{
+  if (end != NULL) {
+    link(pointer, end);
+  } else {
+    pointer->previous = NULL;
+    pointer->next = NULL;
+  }
+  return true;
+};
+
+/** Finds item in list
+ * \param *suche  search criteria
+ * \param *start  begin of list
+ * \param *end  end of list
+ * \return X - if found, NULL - if not found
+ */
+template <typename X, typename Y> X * find(Y *suche, X *start, X *end)
+{
+  X *walker = start;
+  while (walker->next != end) { // go through list
+    walker = walker->next; // step onward beforehand
+    if (*walker->sort == *suche) return (walker);
+  }
+  return NULL;
+};
+
+/** Removes an item from the list without check.
+ * \param *walker item to be removed
+ * \return true - removing succeeded, false - given item not found in list
+ */
+template <typename X> void removewithoutcheck(X *walker)
+{
+  if (walker != NULL) {
+    unlink(walker);
+    delete(walker);
+    walker = NULL;
+  }
+};
+
+/** Removes an item from the list, checks if exists.
+ * Checks beforehand if atom is really within molecule list.
+ * \param *pointer   item to be removed
+ * \param *start  begin of list
+ * \param *end  end of list
+ * \return true - removing succeeded, false - given item not found in list
+ */
+template <typename X> bool remove(X *pointer, X *start, X *end)
+{
+  X *walker = find (pointer->sort, start, end);
+/*  while (walker->next != pointer) { // search through list
+    walker = walker->next;
+    if (walker == end) return false;  // item not found in list
+  }*/
+  // atom found, now unlink
+  if (walker != NULL)
+    removewithoutcheck(walker);
+  else
+    return false;
+  return true;
+};
+
+/** Cleans the whole list.
+ * \param *start begin of list
+ * \param *end end of list
+ * \return true - list was cleaned successfully, false - error in list structure
+ */
+template <typename X> bool cleanup(X *start, X *end)
+{
+  X *pointer = start->next;
+  X *walker;
+  while (pointer != end) { // go through list
+    walker = pointer; // mark current
+    pointer = pointer->next; // step onward beforehand
+    // remove walker
+    unlink(walker);
+    delete(walker);
+    walker = NULL;
+  }
+  return true;
+};
+
+/** Returns the first marker in a chain list.
+ * \param *me one arbitrary item in chain list
+ * \return poiner to first marker
+ */
+template <typename X> X *GetFirst(X *me)
+{
+  X *Binder = me;
+  while(Binder->previous != NULL)
+    Binder = Binder->previous;
+  return Binder;
+};
+
+/** Returns the last marker in a chain list.
+ * \param *me one arbitrary item in chain list
+ * \return poiner to last marker
+ */
+template <typename X> X *GetLast(X *me)
+{
+  X *Binder = me;
+  while(Binder->next != NULL)
+    Binder = Binder->next;
+  return Binder;
+};
+
 /** Frees a two-dimensional array.
  * \param *ptr pointer to array
@@ -126 +269 @@
 };
 
-template <typename T> void Increment(T *value, T inc)
-{
-  *value += inc;
-};
-
-template <typename T> void AbsoluteValue(T *value, T abs)
-{
-  *value = abs;
-};
-
-