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

File:

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

src/helpers.hpp

@@ -9 +9 @@
 using namespace std;
 
+/*********************************************** includes ***********************************/
+
 // include config.h
 #ifdef HAVE_CONFIG_H
@@ -14 +16 @@
 #endif
 
-#include <iostream>
-#include <iomanip>
 #include <fstream>
-#include <sstream>
-#include <math.h>
-#include <string>
 
-#include "defs.hpp"
-#include "verbose.hpp"
 #include "memoryallocator.hpp"
 
@@ -53 +48 @@
 char *FixedDigitNumber(const int FragmentNumber, const int digits);
 bool IsValidNumber( const char *string);
-static void performCriticalExit();
+int CompareDoubles (const void * a, const void * b);
+double * ReturnFullMatrixforSymmetric(double *cell_size);
 
 /********************************************** helpful template functions *********************************/
@@ -115 +111 @@
 };
 
-/******************************** 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
@@ -269 +126 @@
 };
 
+template <typename T> void Increment(T *value, T inc)
+{
+  *value += inc;
+};
+
+template <typename T> void AbsoluteValue(T *value, T abs)
+{
+  *value = abs;
+};
+
+