source: src/helpers.cpp@ 09af1b

Action_Thermostats Add_AtomRandomPerturbation Add_FitFragmentPartialChargesAction Add_RotateAroundBondAction Add_SelectAtomByNameAction Added_ParseSaveFragmentResults AddingActions_SaveParseParticleParameters Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_ParticleName_to_Atom Adding_StructOpt_integration_tests AtomFragments Automaking_mpqc_open AutomationFragmentation_failures Candidate_v1.5.4 Candidate_v1.6.0 Candidate_v1.6.1 ChangeBugEmailaddress ChangingTestPorts ChemicalSpaceEvaluator CombiningParticlePotentialParsing Combining_Subpackages Debian_Package_split Debian_package_split_molecuildergui_only Disabling_MemDebug Docu_Python_wait EmpiricalPotential_contain_HomologyGraph EmpiricalPotential_contain_HomologyGraph_documentation Enable_parallel_make_install Enhance_userguide Enhanced_StructuralOptimization Enhanced_StructuralOptimization_continued Example_ManyWaysToTranslateAtom Exclude_Hydrogens_annealWithBondGraph FitPartialCharges_GlobalError Fix_BoundInBox_CenterInBox_MoleculeActions Fix_ChargeSampling_PBC Fix_ChronosMutex Fix_FitPartialCharges Fix_FitPotential_needs_atomicnumbers Fix_ForceAnnealing Fix_IndependentFragmentGrids Fix_ParseParticles Fix_ParseParticles_split_forward_backward_Actions Fix_PopActions Fix_QtFragmentList_sorted_selection Fix_Restrictedkeyset_FragmentMolecule Fix_StatusMsg Fix_StepWorldTime_single_argument Fix_Verbose_Codepatterns Fix_fitting_potentials Fixes ForceAnnealing_goodresults ForceAnnealing_oldresults ForceAnnealing_tocheck ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_continued ForceAnnealing_with_BondGraph_continued_betteresults ForceAnnealing_with_BondGraph_contraction-expansion FragmentAction_writes_AtomFragments FragmentMolecule_checks_bonddegrees GeometryObjects Gui_Fixes Gui_displays_atomic_force_velocity ImplicitCharges IndependentFragmentGrids IndependentFragmentGrids_IndividualZeroInstances IndependentFragmentGrids_IntegrationTest IndependentFragmentGrids_Sole_NN_Calculation JobMarket_RobustOnKillsSegFaults JobMarket_StableWorkerPool JobMarket_unresolvable_hostname_fix MoreRobust_FragmentAutomation ODR_violation_mpqc_open PartialCharges_OrthogonalSummation PdbParser_setsAtomName PythonUI_with_named_parameters QtGui_reactivate_TimeChanged_changes Recreated_GuiChecks Rewrite_FitPartialCharges RotateToPrincipalAxisSystem_UndoRedo SaturateAtoms_findBestMatching SaturateAtoms_singleDegree StoppableMakroAction Subpackage_CodePatterns Subpackage_JobMarket Subpackage_LinearAlgebra Subpackage_levmar Subpackage_mpqc_open Subpackage_vmg Switchable_LogView ThirdParty_MPQC_rebuilt_buildsystem TrajectoryDependenant_MaxOrder TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps TremoloParser_setsAtomName Ubuntu_1604_changes stable
Last change on this file since 09af1b was 1907a7, checked in by Frederik Heber <heber@…>, 16 years ago

Basic implementation of Multiple molecules.

builder.cpp:

molecules.hpp:

moleculelist.cpp:

  • replaced listofmolecules array by STL list everywhere (only smaller changes necessary)
  • new merging function: SimpleMerge, SimpleAdd, SimpleMultiMerge, SimpleMultiAdd, (EmbedMerge, ScatterMerge ... both not finished). Add does not while merge does delete the src molecules.
  • new function: Enumerate(). Output of all molecules with number of atoms and chemical formula
  • new function: NumberOfActiveMolecules(). Counts the number of molecules in the list with ActiveFlag set.
  • new function: insert(). Inserts a molecule into the list with a unique index

molecules.cpp:

  • new function: SetNameFromFilename. Takes basename of a filename and sets name accordingly.
  • new function: UnlinkAtom. Only removes atom from list, does not delete it from memory.

atom.cpp:

  • Output() also accepts specific comment instead of "# molecule nr ..."
  • Property mode set to 100755
File size: 5.5 KB
Line 
1/** \file helpers.cpp
2 *
3 * Implementation of some auxiliary functions for memory dis-/allocation and so on
4 */
5
6
7#include "helpers.hpp"
8
9/********************************************** helpful functions *********************************/
10
11
12/** Asks for a double value and checks input
13 * \param *text question
14 */
15double ask_value(const char *text)
16{
17 double test = 0.1439851348959832147598734598273456723948652983045928346598365;
18 do {
19 cout << Verbose(0) << text;
20 cin >> test;
21 } while (test == 0.1439851348959832147598734598273456723948652983045928346598365);
22 return test;
23};
24
25/** Output of a debug message to stderr.
26 * \param *P Problem at hand, points to ParallelSimulationData#me
27 * \param output output string
28 */
29#ifdef HAVE_DEBUG
30void debug_in(const char *output, const char *file, const int line) {
31 if (output) fprintf(stderr,"DEBUG: in %s at line %i: %s\n", file, line, output);
32}
33#else
34void debug_in(const char *output, const char *file, const int line) {} // print nothing
35#endif
36
37/** Wrapper for allocating'ing a memory range with *output if it fails.
38 * \param size number of chars to alloc for \a *buffer
39 * \param *output message if malloc fails
40 * \return pointer to memory range
41 */
42void * Malloc(size_t size, const char* output)
43{
44 void *buffer = NULL;
45 buffer = (void *)malloc(size); // alloc
46 if (buffer == NULL)
47 cout << Verbose(0) << "Malloc failed - pointer is NULL: " << output << endl;
48 return(buffer);
49};
50
51/** Wrapper for allocating'ing a memory range with *output if it fails.
52 * \param size number of chars to alloc for \a *buffer
53 * \param *output message if malloc fails
54 * \return pointer to memory range
55 */
56void * Calloc(size_t size, const char* output)
57{
58 void *buffer = NULL;
59 buffer = (void *)calloc(size, (size_t)0); // alloc
60 if (buffer == NULL)
61 cout << Verbose(0) << "Calloc failed - pointer is NULL: " << output << endl;
62 return(buffer);
63};
64
65/** Wrapper for reallocating'ing a memory range with *output if it fails.
66 * \param *OldPointer pointer to old memory range
67 * \param size number of chars to alloc for \a *buffer
68 * \param *output message if malloc fails
69 * \return pointer to memory range
70 */
71void * ReAlloc(void * OldPointer, size_t size, const char* output)
72{
73 void *buffer = NULL;
74 if (OldPointer == NULL)
75 //cout << Verbose(0) << "ReAlloc impossible - old is NULL: " << output << endl;
76 buffer = (void *)malloc(size); // malloc
77 else
78 buffer = (void *)realloc(OldPointer, size); // realloc
79 if (buffer == NULL)
80 cout << Verbose(0) << "ReAlloc failed - new is NULL: " << output << endl;
81 return(buffer);
82};
83
84/** Wrapper for free'ing an allocated memory range with *output if it fails.
85 * \param *buffer pointer to buffer to be free'd
86 * \param *output message if free fails
87 */
88void Free(void ** buffer, const char* output)
89{
90 if (*buffer == NULL) {
91 //cout << Verbose(5) << "Free not necesary: " << output << endl;
92 } else {
93 free(*buffer);
94 *buffer = NULL;
95 }
96};
97
98/** Malloc string array and set its length to the allocated length.
99 * \param *output message if malloc fails
100 * \param size number of chars to alloc for \a *buffer
101 * \return pointer to string array
102 */
103char* MallocString(size_t size, const char* output)
104{
105 size_t i;
106 char *buffer;
107 buffer = (char *)malloc(sizeof(char) * (size+1)); // alloc
108 if (buffer == NULL)
109 cout << Verbose(0) << output << endl;
110 for (i=size;i--;) // reset
111 buffer[i] = i % 2 == 0 ? 'p': 'c';
112 buffer[size] = '\0'; // and set length marker on its end
113 return(buffer);
114}
115
116/** modulo operator for doubles.
117 * \param *b pointer to double
118 * \param lower_bound lower bound
119 * \param upper_bound upper bound
120 */
121void bound(double *b, double lower_bound, double upper_bound)
122{
123 double step = (upper_bound - lower_bound);
124 while (*b >= upper_bound)
125 *b -= step;
126 while (*b < lower_bound)
127 *b += step;
128};
129
130/** Flips two doubles.
131 * \param *x pointer to first double
132 * \param *y pointer to second double
133 */
134void flip(double *x, double *y)
135{
136 double tmp;
137 tmp = *x;
138 *x = *y;
139 *y = tmp;
140};
141
142/** Returns the power of \a n with respect to \a base.
143 * \param base basis
144 * \param n power
145 * \return \f$base^n\f$
146 */
147int pot(int base, int n)
148{
149 int res = 1;
150 int j;
151 for (j=n;j--;)
152 res *= base;
153 return res;
154};
155
156/** Returns a string with \a i prefixed with 0s to match order of total number of molecules in digits.
157 * \param FragmentNumber total number of fragments to determine necessary number of digits
158 * \param digits number to create with 0 prefixed
159 * \return allocated(!) char array with number in digits, ten base.
160 */
161char *FixedDigitNumber(const int FragmentNumber, const int digits)
162{
163 char *returnstring;
164 int number = FragmentNumber;
165 int order = 0;
166 while (number != 0) { // determine number of digits needed
167 number = (int)floor(((double)number / 10.));
168 order++;
169 //cout << "Number is " << number << ", order is " << order << "." << endl;
170 }
171 // allocate string
172 returnstring = (char *) Malloc(sizeof(char)*(order+2), "FixedDigitNumber: *returnstring");
173 // terminate and fill string array from end backward
174 returnstring[order] = '\0';
175 number = digits;
176 for (int i=order;i--;) {
177 returnstring[i] = '0' + (char)(number % 10);
178 number = (int)floor(((double)number / 10.));
179 }
180 //cout << returnstring << endl;
181 return returnstring;
182};
183
184/** Tests whether a given string contains a valid number or not.
185 * \param *string
186 * \return true - is a number, false - is not a valid number
187 */
188bool IsValidNumber( const char *string)
189{
190 int ptr = 0;
191 if ((string[ptr] == '.') || (string[ptr] == '-')) // number may be negative or start with dot
192 ptr++;
193 if ((string[ptr] >= '0') && (string[ptr] <= '9'))
194 return true;
195 return false;
196};
197
198
Note: See TracBrowser for help on using the repository browser.