source: src/analysis_correlation.cpp@ 15b670

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 15b670 was 1024cb, checked in by Frederik Heber <heber@…>, 15 years ago

Merge commit 'jupiter/MoleculeStartEndSwitch' into CommandLineActionMapping

Conflicts:

molecuilder/src/Makefile.am
molecuilder/src/builder.cpp
molecuilder/src/config.cpp
molecuilder/src/helpers.hpp
molecuilder/src/molecule.cpp
molecuilder/src/molecule_dynamics.cpp
molecuilder/src/molecule_fragmentation.cpp
molecuilder/src/molecule_geometry.cpp
molecuilder/src/molecule_graph.cpp
molecuilder/src/moleculelist.cpp
molecuilder/src/unittests/AnalysisCorrelationToPointUnitTest.cpp
molecuilder/src/unittests/listofbondsunittest.cpp

Integration of MoleculeStartEndSwitch had the following consequences:

  • no more AtomCount -> getAtomCount()
  • no more start/end -> begin(), end() and iterator
  • no more decent ordering in atomic ids (hence, Simple_configuration/8 and Domain/5, Domain/6 now check by comparing sorted xyz, not confs)

There is still a huge problem with bonds. One test runs into an endless loop.

Signed-off-by: Frederik Heber <heber@…>

  • Property mode set to 100644
File size: 19.2 KB
Line 
1/*
2 * analysis.cpp
3 *
4 * Created on: Oct 13, 2009
5 * Author: heber
6 */
7
8#include <iostream>
9
10#include "analysis_correlation.hpp"
11#include "element.hpp"
12#include "info.hpp"
13#include "log.hpp"
14#include "molecule.hpp"
15#include "tesselation.hpp"
16#include "tesselationhelpers.hpp"
17#include "triangleintersectionlist.hpp"
18#include "vector.hpp"
19#include "verbose.hpp"
20#include "World.hpp"
21
22
23/** Calculates the pair correlation between given elements.
24 * Note given element order is unimportant (i.e. g(Si, O) === g(O, Si))
25 * \param *out output stream for debugging
26 * \param *molecules list of molecules structure
27 * \param *type1 first element or NULL (if any element)
28 * \param *type2 second element or NULL (if any element)
29 * \return Map of doubles with values the pair of the two atoms.
30 */
31PairCorrelationMap *PairCorrelation(MoleculeListClass * const &molecules, const element * const type1, const element * const type2 )
32{
33 Info FunctionInfo(__func__);
34 PairCorrelationMap *outmap = NULL;
35 double distance = 0.;
36
37 if (molecules->ListOfMolecules.empty()) {
38 DoeLog(1) && (eLog()<< Verbose(1) <<"No molecule given." << endl);
39 return outmap;
40 }
41 outmap = new PairCorrelationMap;
42 for (MoleculeList::const_iterator MolWalker = molecules->ListOfMolecules.begin(); MolWalker != molecules->ListOfMolecules.end(); MolWalker++){
43 if ((*MolWalker)->ActiveFlag) {
44 DoeLog(2) && (eLog()<< Verbose(2) << "Current molecule is " << *MolWalker << "." << endl);
45 eLog() << Verbose(2) << "Current molecule is " << *MolWalker << "." << endl;
46 for (molecule::const_iterator iter = (*MolWalker)->begin(); iter != (*MolWalker)->end(); ++iter) {
47 DoLog(3) && (Log() << Verbose(3) << "Current atom is " << **iter << "." << endl);
48 if ((type1 == NULL) || ((*iter)->type == type1)) {
49 for (MoleculeList::const_iterator MolOtherWalker = MolWalker; MolOtherWalker != molecules->ListOfMolecules.end(); MolOtherWalker++){
50 if ((*MolOtherWalker)->ActiveFlag) {
51 DoLog(2) && (Log() << Verbose(2) << "Current other molecule is " << *MolOtherWalker << "." << endl);
52 for (molecule::const_iterator runner = (*MolOtherWalker)->begin(); runner != (*MolOtherWalker)->end(); ++runner) {
53 DoLog(3) && (Log() << Verbose(3) << "Current otheratom is " << **runner << "." << endl);
54 if ((*iter)->getId() < (*runner)->getId()){
55 if ((type2 == NULL) || ((*runner)->type == type2)) {
56 distance = (*iter)->node->PeriodicDistance(*(*runner)->node, World::getInstance().getDomain());
57 //Log() << Verbose(1) <<"Inserting " << *(*iter) << " and " << *(*runner) << endl;
58 outmap->insert ( pair<double, pair <atom *, atom*> > (distance, pair<atom *, atom*> ((*iter), (*runner)) ) );
59 }
60 }
61 }
62 }
63 }
64 }
65 }
66 }
67 }
68 return outmap;
69};
70
71/** Calculates the pair correlation between given elements.
72 * Note given element order is unimportant (i.e. g(Si, O) === g(O, Si))
73 * \param *out output stream for debugging
74 * \param *molecules list of molecules structure
75 * \param *type1 first element or NULL (if any element)
76 * \param *type2 second element or NULL (if any element)
77 * \param ranges[NDIM] interval boundaries for the periodic images to scan also
78 * \return Map of doubles with values the pair of the two atoms.
79 */
80PairCorrelationMap *PeriodicPairCorrelation(MoleculeListClass * const &molecules, const element * const type1, const element * const type2, const int ranges[NDIM] )
81{
82 Info FunctionInfo(__func__);
83 PairCorrelationMap *outmap = NULL;
84 double distance = 0.;
85 int n[NDIM];
86 Vector checkX;
87 Vector periodicX;
88 int Othern[NDIM];
89 Vector checkOtherX;
90 Vector periodicOtherX;
91
92 if (molecules->ListOfMolecules.empty()) {
93 DoeLog(1) && (eLog()<< Verbose(1) <<"No molecule given." << endl);
94 return outmap;
95 }
96 outmap = new PairCorrelationMap;
97 for (MoleculeList::const_iterator MolWalker = molecules->ListOfMolecules.begin(); MolWalker != molecules->ListOfMolecules.end(); MolWalker++)
98 if ((*MolWalker)->ActiveFlag) {
99 double * FullMatrix = ReturnFullMatrixforSymmetric(World::getInstance().getDomain());
100 double * FullInverseMatrix = InverseMatrix(FullMatrix);
101 DoeLog(2) && (eLog()<< Verbose(2) << "Current molecule is " << *MolWalker << "." << endl);
102 for (molecule::const_iterator iter = (*MolWalker)->begin(); iter != (*MolWalker)->end(); ++iter) {
103 DoLog(3) && (Log() << Verbose(3) << "Current atom is " << **iter << "." << endl);
104 if ((type1 == NULL) || ((*iter)->type == type1)) {
105 periodicX = *(*iter)->node;
106 periodicX.MatrixMultiplication(FullInverseMatrix); // x now in [0,1)^3
107 // go through every range in xyz and get distance
108 for (n[0]=-ranges[0]; n[0] <= ranges[0]; n[0]++)
109 for (n[1]=-ranges[1]; n[1] <= ranges[1]; n[1]++)
110 for (n[2]=-ranges[2]; n[2] <= ranges[2]; n[2]++) {
111 checkX = Vector(n[0], n[1], n[2]) + periodicX;
112 checkX.MatrixMultiplication(FullMatrix);
113 for (MoleculeList::const_iterator MolOtherWalker = MolWalker; MolOtherWalker != molecules->ListOfMolecules.end(); MolOtherWalker++)
114 if ((*MolOtherWalker)->ActiveFlag) {
115 DoLog(2) && (Log() << Verbose(2) << "Current other molecule is " << *MolOtherWalker << "." << endl);
116 for (molecule::const_iterator runner = (*MolOtherWalker)->begin(); runner != (*MolOtherWalker)->end(); ++runner) {
117 DoLog(3) && (Log() << Verbose(3) << "Current otheratom is " << **runner << "." << endl);
118 if ((*iter)->nr < (*runner)->nr)
119 if ((type2 == NULL) || ((*runner)->type == type2)) {
120 periodicOtherX = *(*runner)->node;
121 periodicOtherX.MatrixMultiplication(FullInverseMatrix); // x now in [0,1)^3
122 // go through every range in xyz and get distance
123 for (Othern[0]=-ranges[0]; Othern[0] <= ranges[0]; Othern[0]++)
124 for (Othern[1]=-ranges[1]; Othern[1] <= ranges[1]; Othern[1]++)
125 for (Othern[2]=-ranges[2]; Othern[2] <= ranges[2]; Othern[2]++) {
126 checkOtherX = Vector(Othern[0], Othern[1], Othern[2]) + periodicOtherX;
127 checkOtherX.MatrixMultiplication(FullMatrix);
128 distance = checkX.distance(checkOtherX);
129 //Log() << Verbose(1) <<"Inserting " << *(*iter) << " and " << *(*runner) << endl;
130 outmap->insert ( pair<double, pair <atom *, atom*> > (distance, pair<atom *, atom*> ((*iter), (*runner)) ) );
131 }
132 }
133 }
134 }
135 }
136 }
137 }
138 delete[](FullMatrix);
139 delete[](FullInverseMatrix);
140 }
141
142 return outmap;
143};
144
145/** Calculates the distance (pair) correlation between a given element and a point.
146 * \param *out output stream for debugging
147 * \param *molecules list of molecules structure
148 * \param *type element or NULL (if any element)
149 * \param *point vector to the correlation point
150 * \return Map of dobules with values as pairs of atom and the vector
151 */
152CorrelationToPointMap *CorrelationToPoint(MoleculeListClass * const &molecules, const element * const type, const Vector *point )
153{
154 Info FunctionInfo(__func__);
155 CorrelationToPointMap *outmap = NULL;
156 double distance = 0.;
157
158 if (molecules->ListOfMolecules.empty()) {
159 DoLog(1) && (Log() << Verbose(1) <<"No molecule given." << endl);
160 return outmap;
161 }
162 outmap = new CorrelationToPointMap;
163 for (MoleculeList::const_iterator MolWalker = molecules->ListOfMolecules.begin(); MolWalker != molecules->ListOfMolecules.end(); MolWalker++)
164 if ((*MolWalker)->ActiveFlag) {
165 DoLog(2) && (Log() << Verbose(2) << "Current molecule is " << *MolWalker << "." << endl);
166 for (molecule::const_iterator iter = (*MolWalker)->begin(); iter != (*MolWalker)->end(); ++iter) {
167 DoLog(3) && (Log() << Verbose(3) << "Current atom is " << **iter << "." << endl);
168 if ((type == NULL) || ((*iter)->type == type)) {
169 distance = (*iter)->node->PeriodicDistance(*point, World::getInstance().getDomain());
170 DoLog(4) && (Log() << Verbose(4) << "Current distance is " << distance << "." << endl);
171 outmap->insert ( pair<double, pair<atom *, const Vector*> >(distance, pair<atom *, const Vector*> ((*iter), point) ) );
172 }
173 }
174 }
175
176 return outmap;
177};
178
179/** Calculates the distance (pair) correlation between a given element, all its periodic images and a point.
180 * \param *out output stream for debugging
181 * \param *molecules list of molecules structure
182 * \param *type element or NULL (if any element)
183 * \param *point vector to the correlation point
184 * \param ranges[NDIM] interval boundaries for the periodic images to scan also
185 * \return Map of dobules with values as pairs of atom and the vector
186 */
187CorrelationToPointMap *PeriodicCorrelationToPoint(MoleculeListClass * const &molecules, const element * const type, const Vector *point, const int ranges[NDIM] )
188{
189 Info FunctionInfo(__func__);
190 CorrelationToPointMap *outmap = NULL;
191 double distance = 0.;
192 int n[NDIM];
193 Vector periodicX;
194 Vector checkX;
195
196 if (molecules->ListOfMolecules.empty()) {
197 DoLog(1) && (Log() << Verbose(1) <<"No molecule given." << endl);
198 return outmap;
199 }
200 outmap = new CorrelationToPointMap;
201 for (MoleculeList::const_iterator MolWalker = molecules->ListOfMolecules.begin(); MolWalker != molecules->ListOfMolecules.end(); MolWalker++)
202 if ((*MolWalker)->ActiveFlag) {
203 double * FullMatrix = ReturnFullMatrixforSymmetric(World::getInstance().getDomain());
204 double * FullInverseMatrix = InverseMatrix(FullMatrix);
205 DoLog(2) && (Log() << Verbose(2) << "Current molecule is " << *MolWalker << "." << endl);
206 for (molecule::const_iterator iter = (*MolWalker)->begin(); iter != (*MolWalker)->end(); ++iter) {
207 DoLog(3) && (Log() << Verbose(3) << "Current atom is " << **iter << "." << endl);
208 if ((type == NULL) || ((*iter)->type == type)) {
209 periodicX = *(*iter)->node;
210 periodicX.MatrixMultiplication(FullInverseMatrix); // x now in [0,1)^3
211 // go through every range in xyz and get distance
212 for (n[0]=-ranges[0]; n[0] <= ranges[0]; n[0]++)
213 for (n[1]=-ranges[1]; n[1] <= ranges[1]; n[1]++)
214 for (n[2]=-ranges[2]; n[2] <= ranges[2]; n[2]++) {
215 checkX = Vector(n[0], n[1], n[2]) + periodicX;
216 checkX.MatrixMultiplication(FullMatrix);
217 distance = checkX.distance(*point);
218 DoLog(4) && (Log() << Verbose(4) << "Current distance is " << distance << "." << endl);
219 outmap->insert ( pair<double, pair<atom *, const Vector*> >(distance, pair<atom *, const Vector*> (*iter, point) ) );
220 }
221 }
222 }
223 delete[](FullMatrix);
224 delete[](FullInverseMatrix);
225 }
226
227 return outmap;
228};
229
230/** Calculates the distance (pair) correlation between a given element and a surface.
231 * \param *out output stream for debugging
232 * \param *molecules list of molecules structure
233 * \param *type element or NULL (if any element)
234 * \param *Surface pointer to Tesselation class surface
235 * \param *LC LinkedCell structure to quickly find neighbouring atoms
236 * \return Map of doubles with values as pairs of atom and the BoundaryTriangleSet that's closest
237 */
238CorrelationToSurfaceMap *CorrelationToSurface(MoleculeListClass * const &molecules, const element * const type, const Tesselation * const Surface, const LinkedCell *LC )
239{
240 Info FunctionInfo(__func__);
241 CorrelationToSurfaceMap *outmap = NULL;
242 double distance = 0;
243 class BoundaryTriangleSet *triangle = NULL;
244 Vector centroid;
245
246 if ((Surface == NULL) || (LC == NULL) || (molecules->ListOfMolecules.empty())) {
247 DoeLog(1) && (eLog()<< Verbose(1) <<"No Tesselation, no LinkedCell or no molecule given." << endl);
248 return outmap;
249 }
250 outmap = new CorrelationToSurfaceMap;
251 for (MoleculeList::const_iterator MolWalker = molecules->ListOfMolecules.begin(); MolWalker != molecules->ListOfMolecules.end(); MolWalker++)
252 if ((*MolWalker)->ActiveFlag) {
253 DoLog(1) && (Log() << Verbose(1) << "Current molecule is " << (*MolWalker)->name << "." << endl);
254 for (molecule::const_iterator iter = (*MolWalker)->begin(); iter != (*MolWalker)->end(); ++iter) {
255 //Log() << Verbose(3) << "Current atom is " << *(*iter) << "." << endl;
256 if ((type == NULL) || ((*iter)->type == type)) {
257 TriangleIntersectionList Intersections((*iter)->node,Surface,LC);
258 distance = Intersections.GetSmallestDistance();
259 triangle = Intersections.GetClosestTriangle();
260 outmap->insert ( pair<double, pair<atom *, BoundaryTriangleSet*> >(distance, pair<atom *, BoundaryTriangleSet*> ((*iter), triangle) ) );
261 }
262 }
263 } else
264 DoLog(1) && (Log() << Verbose(1) << "molecule " << (*MolWalker)->name << " is not active." << endl);
265
266 return outmap;
267};
268
269/** Calculates the distance (pair) correlation between a given element, all its periodic images and and a surface.
270 * Note that we also put all periodic images found in the cells given by [ -ranges[i], ranges[i] ] and i=0,...,NDIM-1.
271 * I.e. We multiply the atom::node with the inverse of the domain matrix, i.e. transform it to \f$[0,0^3\f$, then add per
272 * axis an integer from [ -ranges[i], ranges[i] ] onto it and multiply with the domain matrix to bring it back into
273 * the real space. Then, we Tesselation::FindClosestTriangleToPoint() and DistanceToTrianglePlane().
274 * \param *out output stream for debugging
275 * \param *molecules list of molecules structure
276 * \param *type element or NULL (if any element)
277 * \param *Surface pointer to Tesselation class surface
278 * \param *LC LinkedCell structure to quickly find neighbouring atoms
279 * \param ranges[NDIM] interval boundaries for the periodic images to scan also
280 * \return Map of doubles with values as pairs of atom and the BoundaryTriangleSet that's closest
281 */
282CorrelationToSurfaceMap *PeriodicCorrelationToSurface(MoleculeListClass * const &molecules, const element * const type, const Tesselation * const Surface, const LinkedCell *LC, const int ranges[NDIM] )
283{
284 Info FunctionInfo(__func__);
285 CorrelationToSurfaceMap *outmap = NULL;
286 double distance = 0;
287 class BoundaryTriangleSet *triangle = NULL;
288 Vector centroid;
289 int n[NDIM];
290 Vector periodicX;
291 Vector checkX;
292
293 if ((Surface == NULL) || (LC == NULL) || (molecules->ListOfMolecules.empty())) {
294 DoLog(1) && (Log() << Verbose(1) <<"No Tesselation, no LinkedCell or no molecule given." << endl);
295 return outmap;
296 }
297 outmap = new CorrelationToSurfaceMap;
298 double ShortestDistance = 0.;
299 BoundaryTriangleSet *ShortestTriangle = NULL;
300 for (MoleculeList::const_iterator MolWalker = molecules->ListOfMolecules.begin(); MolWalker != molecules->ListOfMolecules.end(); MolWalker++)
301 if ((*MolWalker)->ActiveFlag) {
302 double * FullMatrix = ReturnFullMatrixforSymmetric(World::getInstance().getDomain());
303 double * FullInverseMatrix = InverseMatrix(FullMatrix);
304 DoLog(2) && (Log() << Verbose(2) << "Current molecule is " << *MolWalker << "." << endl);
305 for (molecule::const_iterator iter = (*MolWalker)->begin(); iter != (*MolWalker)->end(); ++iter) {
306 DoLog(3) && (Log() << Verbose(3) << "Current atom is " << **iter << "." << endl);
307 if ((type == NULL) || ((*iter)->type == type)) {
308 periodicX = *(*iter)->node;
309 periodicX.MatrixMultiplication(FullInverseMatrix); // x now in [0,1)^3
310 // go through every range in xyz and get distance
311 ShortestDistance = -1.;
312 for (n[0]=-ranges[0]; n[0] <= ranges[0]; n[0]++)
313 for (n[1]=-ranges[1]; n[1] <= ranges[1]; n[1]++)
314 for (n[2]=-ranges[2]; n[2] <= ranges[2]; n[2]++) {
315 checkX = Vector(n[0], n[1], n[2]) + periodicX;
316 checkX.MatrixMultiplication(FullMatrix);
317 TriangleIntersectionList Intersections(&checkX,Surface,LC);
318 distance = Intersections.GetSmallestDistance();
319 triangle = Intersections.GetClosestTriangle();
320 if ((ShortestDistance == -1.) || (distance < ShortestDistance)) {
321 ShortestDistance = distance;
322 ShortestTriangle = triangle;
323 }
324 }
325 // insert
326 outmap->insert ( pair<double, pair<atom *, BoundaryTriangleSet*> >(ShortestDistance, pair<atom *, BoundaryTriangleSet*> (*iter, ShortestTriangle) ) );
327 //Log() << Verbose(1) << "INFO: Inserting " << Walker << " with distance " << ShortestDistance << " to " << *ShortestTriangle << "." << endl;
328 }
329 }
330 delete[](FullMatrix);
331 delete[](FullInverseMatrix);
332 }
333
334 return outmap;
335};
336
337/** Returns the index of the bin for a given value.
338 * \param value value whose bin to look for
339 * \param BinWidth width of bin
340 * \param BinStart first bin
341 */
342int GetBin ( const double value, const double BinWidth, const double BinStart )
343{
344 Info FunctionInfo(__func__);
345 int bin =(int) (floor((value - BinStart)/BinWidth));
346 return (bin);
347};
348
349
350/** Prints correlation (double, int) pairs to file.
351 * \param *file file to write to
352 * \param *map map to write
353 */
354void OutputCorrelation( ofstream * const file, const BinPairMap * const map )
355{
356 Info FunctionInfo(__func__);
357 *file << "BinStart\tCount" << endl;
358 for (BinPairMap::const_iterator runner = map->begin(); runner != map->end(); ++runner) {
359 *file << setprecision(8) << runner->first << "\t" << runner->second << endl;
360 }
361};
362
363/** Prints correlation (double, (atom*,atom*) ) pairs to file.
364 * \param *file file to write to
365 * \param *map map to write
366 */
367void OutputPairCorrelation( ofstream * const file, const PairCorrelationMap * const map )
368{
369 Info FunctionInfo(__func__);
370 *file << "BinStart\tAtom1\tAtom2" << endl;
371 for (PairCorrelationMap::const_iterator runner = map->begin(); runner != map->end(); ++runner) {
372 *file << setprecision(8) << runner->first << "\t" << *(runner->second.first) << "\t" << *(runner->second.second) << endl;
373 }
374};
375
376/** Prints correlation (double, int) pairs to file.
377 * \param *file file to write to
378 * \param *map map to write
379 */
380void OutputCorrelationToPoint( ofstream * const file, const CorrelationToPointMap * const map )
381{
382 Info FunctionInfo(__func__);
383 *file << "BinStart\tAtom::x[i]-point.x[i]" << endl;
384 for (CorrelationToPointMap::const_iterator runner = map->begin(); runner != map->end(); ++runner) {
385 *file << runner->first;
386 for (int i=0;i<NDIM;i++)
387 *file << "\t" << setprecision(8) << (runner->second.first->node->at(i) - runner->second.second->at(i));
388 *file << endl;
389 }
390};
391
392/** Prints correlation (double, int) pairs to file.
393 * \param *file file to write to
394 * \param *map map to write
395 */
396void OutputCorrelationToSurface( ofstream * const file, const CorrelationToSurfaceMap * const map )
397{
398 Info FunctionInfo(__func__);
399 *file << "BinStart\tTriangle" << endl;
400 if (!map->empty())
401 for (CorrelationToSurfaceMap::const_iterator runner = map->begin(); runner != map->end(); ++runner) {
402 *file << setprecision(8) << runner->first << "\t" << *(runner->second.first) << "\t" << *(runner->second.second) << endl;
403 }
404};
405
Note: See TracBrowser for help on using the repository browser.