source: src/helpers.hpp@ d4fa23

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Last change on this file since d4fa23 was edb93c, checked in by Frederik Heber <heber@…>, 15 years ago

Some minor fixes with regards to what needs to be included where and not more.

  • Property mode set to 100755
File size: 7.6 KB
Line 
1/** \file helpers.hpp
2 *
3 * Declaration of some auxiliary functions for memory dis-/allocation and so on
4 */
5
6#ifndef HELPERS_HPP_
7#define HELPERS_HPP_
8
9using namespace std;
10
11// include config.h
12#ifdef HAVE_CONFIG_H
13#include <config.h>
14#endif
15
16#include <iostream>
17#include <iomanip>
18#include <fstream>
19#include <sstream>
20#include <math.h>
21#include <string>
22
23#include "defs.hpp"
24#include "verbose.hpp"
25
26/********************************************** helpful functions *********************************/
27
28// taken out of TREMOLO
29/*@-namechecks@*/
30#ifndef __GNUC__
31# undef __attribute__
32# define __attribute__(x)
33#endif
34/*@=namechecks@*/
35
36/* Behandelt aufgetretene Fehler. error ist der Fehlertyp(enum Errors)
37 void *SpecialData ist ein untypisierter Zeiger auf Spezielle Daten zur Fehlerbehandlung.
38 Man koennte auch noch einen Zeiger auf eine Funktion uebergeben */
39extern void /*@exits@*/ debug(const char *output);
40 //__attribute__ ((__return__));
41#define debug(data) debug_in((data), __FILE__, __LINE__)
42
43extern void /*@exits@*/ debug_in(const char *output,
44 const char *file, const int line);
45 //__attribute__ ((__return__));
46
47double ask_value(const char *text);
48bool check_bounds(double *x, double *cell_size);
49void bound(double *b, double lower_bound, double upper_bound);
50void flip(double *x, double *y);
51int pot(int base, int n);
52void * Malloc(size_t size, const char* output);
53void * Calloc(size_t size, const char* output);
54void * ReAlloc(void * OldPointer, size_t size, const char* output);
55char* MallocString(size_t size, const char* output);
56void Free(void ** buffer, const char* output);
57char *FixedDigitNumber(const int FragmentNumber, const int digits);
58bool IsValidNumber( const char *string);
59
60/********************************************** helpful template functions *********************************/
61
62/** Creates a lookup table for true father's Atom::Nr -> atom ptr.
63 * \param *out output stream for debugging
64 * \param *start begin of chain list
65 * \paran *end end of chain list
66 * \param **Lookuptable pointer to return allocated lookup table (should be NULL on start)
67 * \param count optional predetermined count for table (otherwise we set the count to highest true father id)
68 * \return true - success, false - failure
69 */
70template <typename T> bool CreateFatherLookupTable(ofstream *out, T *start, T *end, T **&LookupTable, int count = 0)
71{
72 bool status = true;
73 T *Walker = NULL;
74 int AtomNo;
75
76 if (LookupTable != NULL) {
77 *out << "Pointer for Lookup table is not NULL! Aborting ..." <<endl;
78 return false;
79 }
80
81 // count them
82 if (count == 0) {
83 Walker = start;
84 while (Walker->next != end) { // create a lookup table (Atom::nr -> atom) used as a marker table lateron
85 Walker = Walker->next;
86 count = (count < Walker->GetTrueFather()->nr) ? Walker->GetTrueFather()->nr : count;
87 }
88 }
89 if (count <= 0) {
90 *out << "Count of lookup list is 0 or less." << endl;
91 return false;
92 }
93
94 // allocat and fill
95 LookupTable = (T **) Malloc(sizeof(T *)*count, "CreateFatherLookupTable - **LookupTable");
96 if (LookupTable == NULL) {
97 cerr << "LookupTable memory allocation failed!" << endl;
98 status = false;
99 } else {
100 for (int i=0;i<count;i++)
101 LookupTable[i] = NULL;
102 Walker = start;
103 while (Walker->next != end) { // create a lookup table (Atom::nr -> atom) used as a marker table lateron
104 Walker = Walker->next;
105 AtomNo = Walker->GetTrueFather()->nr;
106 if ((AtomNo >= 0) && (AtomNo < count)) {
107 //*out << "Setting LookupTable[" << AtomNo << "] to " << *Walker << endl;
108 LookupTable[AtomNo] = Walker;
109 } else {
110 *out << "Walker " << *Walker << " exceeded range of nuclear ids [0, " << count << ")." << endl;
111 status = false;
112 break;
113 }
114 }
115 }
116
117 return status;
118};
119
120/******************************** Some templates for list management ***********************************/
121
122/** Adds linking of an item to a list.
123 * \param *walker
124 * \return true - adding succeeded, false - error in list
125 */
126template <typename X> void link(X *walker, X *end)
127{
128 X *vorher = end->previous;
129 if (vorher != NULL)
130 vorher->next = walker;
131 end->previous = walker;
132 walker->previous = vorher;
133 walker->next = end;
134};
135
136/** Removes linking of an item in a list.
137 * \param *walker
138 * \return true - removing succeeded, false - given item not found in list
139 */
140template <typename X> void unlink(X *walker)
141{
142 if (walker->next != NULL)
143 walker->next->previous = walker->previous;
144 if (walker->previous != NULL)
145 walker->previous->next = walker->next;
146};
147
148/** Adds new item before an item \a *end in a list.
149 * \param *pointer item to be added
150 * \param *end end of list
151 * \return true - addition succeeded, false - unable to add item to list
152 */
153template <typename X> bool add(X *pointer, X *end)
154{
155 if (end != NULL) {
156 link(pointer, end);
157 } else {
158 pointer->previous = NULL;
159 pointer->next = NULL;
160 }
161 return true;
162};
163
164/** Finds item in list
165 * \param *suche search criteria
166 * \param *start begin of list
167 * \param *end end of list
168 * \return X - if found, NULL - if not found
169 */
170template <typename X, typename Y> X * find(Y *suche, X *start, X *end)
171{
172 X *walker = start;
173 while (walker->next != end) { // go through list
174 walker = walker->next; // step onward beforehand
175 if (*walker->sort == *suche) return (walker);
176 }
177 return NULL;
178};
179
180/** Removes an item from the list without check.
181 * \param *walker item to be removed
182 * \return true - removing succeeded, false - given item not found in list
183 */
184template <typename X> void removewithoutcheck(X *walker)
185{
186 if (walker != NULL) {
187 unlink(walker);
188 delete(walker);
189 walker = NULL;
190 }
191};
192
193/** Removes an item from the list, checks if exists.
194 * Checks beforehand if atom is really within molecule list.
195 * \param *pointer item to be removed
196 * \param *start begin of list
197 * \param *end end of list
198 * \return true - removing succeeded, false - given item not found in list
199 */
200template <typename X> bool remove(X *pointer, X *start, X *end)
201{
202 X *walker = find (pointer->sort, start, end);
203/* while (walker->next != pointer) { // search through list
204 walker = walker->next;
205 if (walker == end) return false; // item not found in list
206 }*/
207 // atom found, now unlink
208 if (walker != NULL)
209 removewithoutcheck(walker);
210 else
211 return false;
212 return true;
213};
214
215/** Cleans the whole list.
216 * \param *start begin of list
217 * \param *end end of list
218 * \return true - list was cleaned successfully, false - error in list structure
219 */
220template <typename X> bool cleanup(X *start, X *end)
221{
222 X *pointer = start->next;
223 X *walker;
224 while (pointer != end) { // go through list
225 walker = pointer; // mark current
226 pointer = pointer->next; // step onward beforehand
227 // remove walker
228 unlink(walker);
229 delete(walker);
230 walker = NULL;
231 }
232 return true;
233};
234
235/** Returns the first marker in a chain list.
236 * \param *me one arbitrary item in chain list
237 * \return poiner to first marker
238 */
239template <typename X> X *GetFirst(X *me)
240{
241 X *Binder = me;
242 while(Binder->previous != NULL)
243 Binder = Binder->previous;
244 return Binder;
245};
246
247/** Returns the last marker in a chain list.
248 * \param *me one arbitrary item in chain list
249 * \return poiner to last marker
250 */
251template <typename X> X *GetLast(X *me)
252{
253 X *Binder = me;
254 while(Binder->next != NULL)
255 Binder = Binder->next;
256 return Binder;
257};
258
259/** Frees a two-dimensional array.
260 * \param *ptr pointer to array
261 * \param dim first dim of array
262 */
263template <typename X> void Free2DArray(X **ptr, int dim)
264{
265 int i;
266 if (ptr != NULL) {
267 for(i=dim;i--;)
268 if (ptr[i] != NULL)
269 free(ptr[i]);
270 free(ptr);
271 }
272};
273
274
275#endif /*HELPERS_HPP_*/
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