source: src/config.cpp@ 21c017

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Last change on this file since 21c017 was 989bf6, checked in by Frederik Heber <heber@…>, 16 years ago

Changed the unsatisfactory PathToDatabases construct, removing warning deprecated conversion from string constant to char *

  • new variable config::databasepath (initialized in config constructor, released in destructor)
  • Store.../LoadPeriodentafel() now have to receive const char *
  • PathToDatabases is removed, instead LocalPath is copied into config::databasepath
  • Property mode set to 100755
File size: 63.6 KB
RevLine 
[14de469]1/** \file config.cpp
[1907a7]2 *
[14de469]3 * Function implementations for the class config.
[1907a7]4 *
[14de469]5 */
6
7#include "molecules.hpp"
8
9/************************************* Functions for class config ***************************/
10
11/** Constructor for config file class.
12 */
13config::config()
14{
[6ac7ee]15 mainname = (char *) MallocString(sizeof(char)*MAXSTRINGSIZE,"config constructor: mainname");
[989bf6]16 defaultpath = (char *) MallocString(sizeof(char)*MAXSTRINGSIZE,"config constructor: defaultpath");
17 pseudopotpath = (char *) MallocString(sizeof(char)*MAXSTRINGSIZE,"config constructor: pseudopotpath");
18 databasepath = (char *) MallocString(sizeof(char)*MAXSTRINGSIZE,"config constructor: databasepath");
19 configpath = (char *) MallocString(sizeof(char)*MAXSTRINGSIZE,"config constructor: configpath");
20 configname = (char *) MallocString(sizeof(char)*MAXSTRINGSIZE,"config constructor: configname");
[6ac7ee]21 strcpy(mainname,"pcp");
22 strcpy(defaultpath,"not specified");
23 strcpy(pseudopotpath,"not specified");
24 configpath[0]='\0';
25 configname[0]='\0';
[d8b94a]26 basis = "3-21G";
[1907a7]27
[6ac7ee]28 FastParsing = false;
29 ProcPEGamma=8;
30 ProcPEPsi=1;
31 DoOutVis=0;
32 DoOutMes=1;
33 DoOutNICS=0;
34 DoOutOrbitals=0;
35 DoOutCurrent=0;
36 DoPerturbation=0;
37 DoFullCurrent=0;
38 DoWannier=0;
39 CommonWannier=0;
40 SawtoothStart=0.01;
41 VectorPlane=0;
42 VectorCut=0;
43 UseAddGramSch=1;
44 Seed=1;
[1907a7]45
[6ac7ee]46 MaxOuterStep=0;
47 Deltat=1;
48 OutVisStep=10;
49 OutSrcStep=5;
50 TargetTemp=0.00095004455;
51 ScaleTempStep=25;
52 MaxPsiStep=0;
53 EpsWannier=1e-7;
[1907a7]54
[6ac7ee]55 MaxMinStep=100;
56 RelEpsTotalEnergy=1e-7;
57 RelEpsKineticEnergy=1e-5;
58 MaxMinStopStep=1;
59 MaxMinGapStopStep=0;
60 MaxInitMinStep=100;
61 InitRelEpsTotalEnergy=1e-5;
62 InitRelEpsKineticEnergy=1e-4;
63 InitMaxMinStopStep=1;
64 InitMaxMinGapStopStep=0;
[1907a7]65
[6ac7ee]66 //BoxLength[NDIM*NDIM];
[1907a7]67
[6ac7ee]68 ECut=128.;
69 MaxLevel=5;
70 RiemannTensor=0;
71 LevRFactor=0;
72 RiemannLevel=0;
73 Lev0Factor=2;
74 RTActualUse=0;
75 PsiType=0;
76 MaxPsiDouble=0;
77 PsiMaxNoUp=0;
78 PsiMaxNoDown=0;
79 AddPsis=0;
[1907a7]80
[6ac7ee]81 RCut=20.;
82 StructOpt=0;
83 IsAngstroem=1;
84 RelativeCoord=0;
85 MaxTypes=0;
[14de469]86};
87
88
89/** Destructor for config file class.
90 */
91config::~config()
92{
[6ac7ee]93 Free((void **)&mainname, "config::~config: *mainname");
94 Free((void **)&defaultpath, "config::~config: *defaultpath");
95 Free((void **)&pseudopotpath, "config::~config: *pseudopotpath");
[989bf6]96 Free((void **)&databasepath, "config::~config: *databasepath");
[6ac7ee]97 Free((void **)&configpath, "config::~config: *configpath");
98 Free((void **)&configname, "config::~config: *configname");
[14de469]99};
100
101/** Displays menu for editing each entry of the config file.
102 * Nothing fancy here, just lots of cout << Verbose(0)s for the menu and a switch/case
103 * for each entry of the config file structure.
104 */
[1907a7]105void config::Edit()
[14de469]106{
[6ac7ee]107 char choice;
[1907a7]108
[6ac7ee]109 do {
110 cout << Verbose(0) << "===========EDIT CONFIGURATION============================" << endl;
111 cout << Verbose(0) << " A - mainname (prefix for all runtime files)" << endl;
112 cout << Verbose(0) << " B - Default path (for runtime files)" << endl;
113 cout << Verbose(0) << " C - Path of pseudopotential files" << endl;
114 cout << Verbose(0) << " D - Number of coefficient sharing processes" << endl;
115 cout << Verbose(0) << " E - Number of wave function sharing processes" << endl;
116 cout << Verbose(0) << " F - 0: Don't output density for OpenDX, 1: do" << endl;
117 cout << Verbose(0) << " G - 0: Don't output physical data, 1: do" << endl;
118 cout << Verbose(0) << " H - 0: Don't output densities of each unperturbed orbital for OpenDX, 1: do" << endl;
119 cout << Verbose(0) << " I - 0: Don't output current density for OpenDX, 1: do" << endl;
120 cout << Verbose(0) << " J - 0: Don't do the full current calculation, 1: do" << endl;
121 cout << Verbose(0) << " K - 0: Don't do perturbation calculation to obtain susceptibility and shielding, 1: do" << endl;
122 cout << Verbose(0) << " L - 0: Wannier centres as calculated, 1: common centre for all, 2: unite centres according to spread, 3: cell centre, 4: shifted to nearest grid point" << endl;
123 cout << Verbose(0) << " M - Absolute begin of unphysical sawtooth transfer for position operator within cell" << endl;
124 cout << Verbose(0) << " N - (0,1,2) x,y,z-plane to do two-dimensional current vector cut" << endl;
125 cout << Verbose(0) << " O - Absolute position along vector cut axis for cut plane" << endl;
126 cout << Verbose(0) << " P - Additional Gram-Schmidt-Orthonormalization to stabilize numerics" << endl;
127 cout << Verbose(0) << " Q - Initial integer value of random number generator" << endl;
128 cout << Verbose(0) << " R - for perturbation 0, for structure optimization defines upper limit of iterations" << endl;
129 cout << Verbose(0) << " T - Output visual after ...th step" << endl;
130 cout << Verbose(0) << " U - Output source densities of wave functions after ...th step" << endl;
131 cout << Verbose(0) << " X - minimization iterations per wave function, if unsure leave at default value 0" << endl;
132 cout << Verbose(0) << " Y - tolerance value for total spread in iterative Jacobi diagonalization" << endl;
133 cout << Verbose(0) << " Z - Maximum number of minimization iterations" << endl;
134 cout << Verbose(0) << " a - Relative change in total energy to stop min. iteration" << endl;
135 cout << Verbose(0) << " b - Relative change in kinetic energy to stop min. iteration" << endl;
136 cout << Verbose(0) << " c - Check stop conditions every ..th step during min. iteration" << endl;
137 cout << Verbose(0) << " e - Maximum number of minimization iterations during initial level" << endl;
138 cout << Verbose(0) << " f - Relative change in total energy to stop min. iteration during initial level" << endl;
139 cout << Verbose(0) << " g - Relative change in kinetic energy to stop min. iteration during initial level" << endl;
140 cout << Verbose(0) << " h - Check stop conditions every ..th step during min. iteration during initial level" << endl;
[1907a7]141// cout << Verbose(0) << " j - six lower diagonal entries of matrix, defining the unit cell" << endl;
[6ac7ee]142 cout << Verbose(0) << " k - Energy cutoff of plane wave basis in Hartree" << endl;
143 cout << Verbose(0) << " l - Maximum number of levels in multi-level-ansatz" << endl;
144 cout << Verbose(0) << " m - Factor by which grid nodes increase between standard and upper level" << endl;
145 cout << Verbose(0) << " n - 0: Don't use RiemannTensor, 1: Do" << endl;
146 cout << Verbose(0) << " o - Factor by which grid nodes increase between Riemann and standard(?) level" << endl;
147 cout << Verbose(0) << " p - Number of Riemann levels" << endl;
148 cout << Verbose(0) << " r - 0: Don't Use RiemannTensor, 1: Do" << endl;
149 cout << Verbose(0) << " s - 0: Doubly occupied orbitals, 1: Up-/Down-Orbitals" << endl;
150 cout << Verbose(0) << " t - Number of orbitals (depends pn SpinType)" << endl;
151 cout << Verbose(0) << " u - Number of SpinUp orbitals (depends on SpinType)" << endl;
152 cout << Verbose(0) << " v - Number of SpinDown orbitals (depends on SpinType)" << endl;
153 cout << Verbose(0) << " w - Number of additional, unoccupied orbitals" << endl;
154 cout << Verbose(0) << " x - radial cutoff for ewald summation in Bohrradii" << endl;
155 cout << Verbose(0) << " y - 0: Don't do structure optimization beforehand, 1: Do" << endl;
156 cout << Verbose(0) << " z - 0: Units are in Bohr radii, 1: units are in Aengstrom" << endl;
157 cout << Verbose(0) << " i - 0: Coordinates given in file are absolute, 1: ... are relative to unit cell" << endl;
158 cout << Verbose(0) << "=========================================================" << endl;
159 cout << Verbose(0) << "INPUT: ";
160 cin >> choice;
[1907a7]161
[6ac7ee]162 switch (choice) {
163 case 'A': // mainname
164 cout << Verbose(0) << "Old: " << config::mainname << "\t new: ";
165 cin >> config::mainname;
166 break;
167 case 'B': // defaultpath
168 cout << Verbose(0) << "Old: " << config::defaultpath << "\t new: ";
169 cin >> config::defaultpath;
170 break;
171 case 'C': // pseudopotpath
172 cout << Verbose(0) << "Old: " << config::pseudopotpath << "\t new: ";
173 cin >> config::pseudopotpath;
174 break;
[14de469]175
[6ac7ee]176 case 'D': // ProcPEGamma
177 cout << Verbose(0) << "Old: " << config::ProcPEGamma << "\t new: ";
178 cin >> config::ProcPEGamma;
179 break;
180 case 'E': // ProcPEPsi
181 cout << Verbose(0) << "Old: " << config::ProcPEPsi << "\t new: ";
182 cin >> config::ProcPEPsi;
183 break;
184 case 'F': // DoOutVis
185 cout << Verbose(0) << "Old: " << config::DoOutVis << "\t new: ";
186 cin >> config::DoOutVis;
187 break;
188 case 'G': // DoOutMes
189 cout << Verbose(0) << "Old: " << config::DoOutMes << "\t new: ";
190 cin >> config::DoOutMes;
191 break;
192 case 'H': // DoOutOrbitals
193 cout << Verbose(0) << "Old: " << config::DoOutOrbitals << "\t new: ";
194 cin >> config::DoOutOrbitals;
195 break;
196 case 'I': // DoOutCurrent
197 cout << Verbose(0) << "Old: " << config::DoOutCurrent << "\t new: ";
198 cin >> config::DoOutCurrent;
199 break;
200 case 'J': // DoFullCurrent
201 cout << Verbose(0) << "Old: " << config::DoFullCurrent << "\t new: ";
202 cin >> config::DoFullCurrent;
203 break;
204 case 'K': // DoPerturbation
205 cout << Verbose(0) << "Old: " << config::DoPerturbation << "\t new: ";
206 cin >> config::DoPerturbation;
207 break;
208 case 'L': // CommonWannier
209 cout << Verbose(0) << "Old: " << config::CommonWannier << "\t new: ";
210 cin >> config::CommonWannier;
211 break;
212 case 'M': // SawtoothStart
213 cout << Verbose(0) << "Old: " << config::SawtoothStart << "\t new: ";
214 cin >> config::SawtoothStart;
215 break;
216 case 'N': // VectorPlane
217 cout << Verbose(0) << "Old: " << config::VectorPlane << "\t new: ";
218 cin >> config::VectorPlane;
219 break;
220 case 'O': // VectorCut
221 cout << Verbose(0) << "Old: " << config::VectorCut << "\t new: ";
222 cin >> config::VectorCut;
223 break;
224 case 'P': // UseAddGramSch
225 cout << Verbose(0) << "Old: " << config::UseAddGramSch << "\t new: ";
226 cin >> config::UseAddGramSch;
227 break;
228 case 'Q': // Seed
229 cout << Verbose(0) << "Old: " << config::Seed << "\t new: ";
230 cin >> config::Seed;
231 break;
[14de469]232
[6ac7ee]233 case 'R': // MaxOuterStep
234 cout << Verbose(0) << "Old: " << config::MaxOuterStep << "\t new: ";
235 cin >> config::MaxOuterStep;
236 break;
237 case 'T': // OutVisStep
238 cout << Verbose(0) << "Old: " << config::OutVisStep << "\t new: ";
239 cin >> config::OutVisStep;
240 break;
241 case 'U': // OutSrcStep
242 cout << Verbose(0) << "Old: " << config::OutSrcStep << "\t new: ";
243 cin >> config::OutSrcStep;
244 break;
245 case 'X': // MaxPsiStep
246 cout << Verbose(0) << "Old: " << config::MaxPsiStep << "\t new: ";
247 cin >> config::MaxPsiStep;
248 break;
249 case 'Y': // EpsWannier
250 cout << Verbose(0) << "Old: " << config::EpsWannier << "\t new: ";
251 cin >> config::EpsWannier;
252 break;
[14de469]253
[6ac7ee]254 case 'Z': // MaxMinStep
255 cout << Verbose(0) << "Old: " << config::MaxMinStep << "\t new: ";
256 cin >> config::MaxMinStep;
257 break;
258 case 'a': // RelEpsTotalEnergy
259 cout << Verbose(0) << "Old: " << config::RelEpsTotalEnergy << "\t new: ";
260 cin >> config::RelEpsTotalEnergy;
261 break;
262 case 'b': // RelEpsKineticEnergy
263 cout << Verbose(0) << "Old: " << config::RelEpsKineticEnergy << "\t new: ";
264 cin >> config::RelEpsKineticEnergy;
265 break;
266 case 'c': // MaxMinStopStep
267 cout << Verbose(0) << "Old: " << config::MaxMinStopStep << "\t new: ";
268 cin >> config::MaxMinStopStep;
269 break;
270 case 'e': // MaxInitMinStep
271 cout << Verbose(0) << "Old: " << config::MaxInitMinStep << "\t new: ";
272 cin >> config::MaxInitMinStep;
273 break;
274 case 'f': // InitRelEpsTotalEnergy
275 cout << Verbose(0) << "Old: " << config::InitRelEpsTotalEnergy << "\t new: ";
276 cin >> config::InitRelEpsTotalEnergy;
277 break;
278 case 'g': // InitRelEpsKineticEnergy
279 cout << Verbose(0) << "Old: " << config::InitRelEpsKineticEnergy << "\t new: ";
280 cin >> config::InitRelEpsKineticEnergy;
281 break;
282 case 'h': // InitMaxMinStopStep
283 cout << Verbose(0) << "Old: " << config::InitMaxMinStopStep << "\t new: ";
284 cin >> config::InitMaxMinStopStep;
285 break;
[1907a7]286
287// case 'j': // BoxLength
288// cout << Verbose(0) << "enter lower triadiagonalo form of basis matrix" << endl << endl;
289// for (int i=0;i<6;i++) {
290// cout << Verbose(0) << "Cell size" << i << ": ";
291// cin >> mol->cell_size[i];
292// }
293// break;
294
[6ac7ee]295 case 'k': // ECut
296 cout << Verbose(0) << "Old: " << config::ECut << "\t new: ";
297 cin >> config::ECut;
298 break;
299 case 'l': // MaxLevel
300 cout << Verbose(0) << "Old: " << config::MaxLevel << "\t new: ";
301 cin >> config::MaxLevel;
302 break;
303 case 'm': // RiemannTensor
304 cout << Verbose(0) << "Old: " << config::RiemannTensor << "\t new: ";
305 cin >> config::RiemannTensor;
306 break;
307 case 'n': // LevRFactor
308 cout << Verbose(0) << "Old: " << config::LevRFactor << "\t new: ";
309 cin >> config::LevRFactor;
310 break;
311 case 'o': // RiemannLevel
312 cout << Verbose(0) << "Old: " << config::RiemannLevel << "\t new: ";
313 cin >> config::RiemannLevel;
314 break;
315 case 'p': // Lev0Factor
316 cout << Verbose(0) << "Old: " << config::Lev0Factor << "\t new: ";
317 cin >> config::Lev0Factor;
318 break;
319 case 'r': // RTActualUse
320 cout << Verbose(0) << "Old: " << config::RTActualUse << "\t new: ";
321 cin >> config::RTActualUse;
322 break;
323 case 's': // PsiType
324 cout << Verbose(0) << "Old: " << config::PsiType << "\t new: ";
325 cin >> config::PsiType;
326 break;
327 case 't': // MaxPsiDouble
328 cout << Verbose(0) << "Old: " << config::MaxPsiDouble << "\t new: ";
329 cin >> config::MaxPsiDouble;
330 break;
331 case 'u': // PsiMaxNoUp
332 cout << Verbose(0) << "Old: " << config::PsiMaxNoUp << "\t new: ";
333 cin >> config::PsiMaxNoUp;
334 break;
335 case 'v': // PsiMaxNoDown
336 cout << Verbose(0) << "Old: " << config::PsiMaxNoDown << "\t new: ";
337 cin >> config::PsiMaxNoDown;
338 break;
339 case 'w': // AddPsis
340 cout << Verbose(0) << "Old: " << config::AddPsis << "\t new: ";
341 cin >> config::AddPsis;
342 break;
[14de469]343
[6ac7ee]344 case 'x': // RCut
345 cout << Verbose(0) << "Old: " << config::RCut << "\t new: ";
346 cin >> config::RCut;
347 break;
348 case 'y': // StructOpt
349 cout << Verbose(0) << "Old: " << config::StructOpt << "\t new: ";
350 cin >> config::StructOpt;
351 break;
352 case 'z': // IsAngstroem
353 cout << Verbose(0) << "Old: " << config::IsAngstroem << "\t new: ";
354 cin >> config::IsAngstroem;
355 break;
356 case 'i': // RelativeCoord
357 cout << Verbose(0) << "Old: " << config::RelativeCoord << "\t new: ";
358 cin >> config::RelativeCoord;
359 break;
360 };
361 } while (choice != 'q');
[14de469]362};
363
364/** Tests whether a given configuration file adhears to old or new syntax.
[5b15ab]365 * \param *filename filename of config file to be tested
[14de469]366 * \param *periode pointer to a periodentafel class with all elements
367 * \param *mol pointer to molecule containing all atoms of the molecule
[1907a7]368 * \return 0 - old syntax, 1 - new syntax, -1 - unknown syntax
[14de469]369 */
[5b15ab]370int config::TestSyntax(char *filename, periodentafel *periode, molecule *mol)
[14de469]371{
[6ac7ee]372 int test;
373 ifstream file(filename);
[1907a7]374
[6ac7ee]375 // search file for keyword: ProcPEGamma (new syntax)
376 if (ParseForParameter(1,&file,"ProcPEGamma", 0, 1, 1, int_type, &test, 1, optional)) {
377 file.close();
378 return 1;
379 }
380 // search file for keyword: ProcsGammaPsi (old syntax)
381 if (ParseForParameter(1,&file,"ProcsGammaPsi", 0, 1, 1, int_type, &test, 1, optional)) {
382 file.close();
383 return 0;
384 }
385 file.close();
386 return -1;
[14de469]387}
388
389/** Returns private config::IsAngstroem.
390 * \return IsAngstroem
391 */
392bool config::GetIsAngstroem() const
393{
[6ac7ee]394 return (IsAngstroem == 1);
[14de469]395};
396
397/** Returns private config::*defaultpath.
398 * \return *defaultpath
399 */
400char * config::GetDefaultPath() const
401{
[6ac7ee]402 return defaultpath;
[14de469]403};
404
405
406/** Returns private config::*defaultpath.
407 * \return *defaultpath
408 */
409void config::SetDefaultPath(const char *path)
410{
[6ac7ee]411 strcpy(defaultpath, path);
[14de469]412};
413
[5b15ab]414/** Retrieves the path in the given config file name.
[7f3b9d]415 * \param filename config file string
[5b15ab]416 */
[7f3b9d]417void config::RetrieveConfigPathAndName(string filename)
[5b15ab]418{
[6ac7ee]419 char *ptr = NULL;
420 char *buffer = new char[MAXSTRINGSIZE];
421 strncpy(buffer, filename.c_str(), MAXSTRINGSIZE);
422 int last = -1;
423 for(last=MAXSTRINGSIZE;last--;) {
424 if (buffer[last] == '/')
425 break;
426 }
427 if (last == -1) { // no path in front, set to local directory.
428 strcpy(configpath, "./");
429 ptr = buffer;
430 } else {
431 strncpy(configpath, buffer, last+1);
432 ptr = &buffer[last+1];
433 if (last < 254)
434 configpath[last+1]='\0';
435 }
436 strcpy(configname, ptr);
437 cout << "Found configpath: " << configpath << ", dir slash was found at " << last << ", config name is " << configname << "." << endl;
438 delete[](buffer);
[5b15ab]439};
440
441
[14de469]442/** Initializes config file structure by loading elements from a give file.
443 * \param *file input file stream being the opened config file
444 * \param *periode pointer to a periodentafel class with all elements
[1907a7]445 * \param *mol pointer to molecule containing all atoms of the molecule
[14de469]446 */
[5b15ab]447void config::Load(char *filename, periodentafel *periode, molecule *mol)
[14de469]448{
[6ac7ee]449 ifstream *file = new ifstream(filename);
450 if (file == NULL) {
451 cerr << "ERROR: config file " << filename << " missing!" << endl;
452 return;
453 }
454 RetrieveConfigPathAndName(filename);
455 // ParseParameters
[1907a7]456
[6ac7ee]457 /* Oeffne Hauptparameterdatei */
458 int di;
459 double BoxLength[9];
460 string zeile;
461 string dummy;
462 element *elementhash[MAX_ELEMENTS];
463 char name[MAX_ELEMENTS];
464 char keyword[MAX_ELEMENTS];
465 int Z, No[MAX_ELEMENTS];
466 int verbose = 0;
467 double value[3];
[1907a7]468
[6ac7ee]469 /* Namen einlesen */
[14de469]470
[6ac7ee]471 ParseForParameter(verbose,file, "mainname", 0, 1, 1, string_type, (config::mainname), 1, critical);
472 ParseForParameter(verbose,file, "defaultpath", 0, 1, 1, string_type, (config::defaultpath), 1, critical);
473 ParseForParameter(verbose,file, "pseudopotpath", 0, 1, 1, string_type, (config::pseudopotpath), 1, critical);
474 ParseForParameter(verbose,file,"ProcPEGamma", 0, 1, 1, int_type, &(config::ProcPEGamma), 1, critical);
475 ParseForParameter(verbose,file,"ProcPEPsi", 0, 1, 1, int_type, &(config::ProcPEPsi), 1, critical);
[14de469]476
[6ac7ee]477 if (!ParseForParameter(verbose,file,"Seed", 0, 1, 1, int_type, &(config::Seed), 1, optional))
478 config::Seed = 1;
[14de469]479
[6ac7ee]480 if(!ParseForParameter(verbose,file,"DoOutOrbitals", 0, 1, 1, int_type, &(config::DoOutOrbitals), 1, optional)) {
481 config::DoOutOrbitals = 0;
482 } else {
483 if (config::DoOutOrbitals < 0) config::DoOutOrbitals = 0;
484 if (config::DoOutOrbitals > 1) config::DoOutOrbitals = 1;
485 }
486 ParseForParameter(verbose,file,"DoOutVis", 0, 1, 1, int_type, &(config::DoOutVis), 1, critical);
487 if (config::DoOutVis < 0) config::DoOutVis = 0;
488 if (config::DoOutVis > 1) config::DoOutVis = 1;
489 if (!ParseForParameter(verbose,file,"VectorPlane", 0, 1, 1, int_type, &(config::VectorPlane), 1, optional))
490 config::VectorPlane = -1;
491 if (!ParseForParameter(verbose,file,"VectorCut", 0, 1, 1, double_type, &(config::VectorCut), 1, optional))
492 config::VectorCut = 0.;
493 ParseForParameter(verbose,file,"DoOutMes", 0, 1, 1, int_type, &(config::DoOutMes), 1, critical);
494 if (config::DoOutMes < 0) config::DoOutMes = 0;
495 if (config::DoOutMes > 1) config::DoOutMes = 1;
496 if (!ParseForParameter(verbose,file,"DoOutCurr", 0, 1, 1, int_type, &(config::DoOutCurrent), 1, optional))
497 config::DoOutCurrent = 0;
498 if (config::DoOutCurrent < 0) config::DoOutCurrent = 0;
[1907a7]499 if (config::DoOutCurrent > 1) config::DoOutCurrent = 1;
[6ac7ee]500 ParseForParameter(verbose,file,"AddGramSch", 0, 1, 1, int_type, &(config::UseAddGramSch), 1, critical);
501 if (config::UseAddGramSch < 0) config::UseAddGramSch = 0;
502 if (config::UseAddGramSch > 2) config::UseAddGramSch = 2;
503 if(!ParseForParameter(verbose,file,"DoWannier", 0, 1, 1, int_type, &(config::DoWannier), 1, optional)) {
504 config::DoWannier = 0;
505 } else {
506 if (config::DoWannier < 0) config::DoWannier = 0;
507 if (config::DoWannier > 1) config::DoWannier = 1;
508 }
509 if(!ParseForParameter(verbose,file,"CommonWannier", 0, 1, 1, int_type, &(config::CommonWannier), 1, optional)) {
510 config::CommonWannier = 0;
511 } else {
512 if (config::CommonWannier < 0) config::CommonWannier = 0;
513 if (config::CommonWannier > 4) config::CommonWannier = 4;
514 }
515 if(!ParseForParameter(verbose,file,"SawtoothStart", 0, 1, 1, double_type, &(config::SawtoothStart), 1, optional)) {
516 config::SawtoothStart = 0.01;
517 } else {
518 if (config::SawtoothStart < 0.) config::SawtoothStart = 0.;
519 if (config::SawtoothStart > 1.) config::SawtoothStart = 1.;
520 }
[1907a7]521
[6ac7ee]522 ParseForParameter(verbose,file,"MaxOuterStep", 0, 1, 1, int_type, &(config::MaxOuterStep), 1, critical);
523 if (!ParseForParameter(verbose,file,"Deltat", 0, 1, 1, double_type, &(config::Deltat), 1, optional))
524 config::Deltat = 1;
525 ParseForParameter(verbose,file,"OutVisStep", 0, 1, 1, int_type, &(config::OutVisStep), 1, optional);
526 ParseForParameter(verbose,file,"OutSrcStep", 0, 1, 1, int_type, &(config::OutSrcStep), 1, optional);
527 ParseForParameter(verbose,file,"TargetTemp", 0, 1, 1, double_type, &(config::TargetTemp), 1, optional);
528 //ParseForParameter(verbose,file,"Thermostat", 0, 1, 1, int_type, &(config::ScaleTempStep), 1, optional);
529 if (!ParseForParameter(verbose,file,"EpsWannier", 0, 1, 1, double_type, &(config::EpsWannier), 1, optional))
530 config::EpsWannier = 1e-8;
[1907a7]531
[6ac7ee]532 // stop conditions
533 //if (config::MaxOuterStep <= 0) config::MaxOuterStep = 1;
534 ParseForParameter(verbose,file,"MaxPsiStep", 0, 1, 1, int_type, &(config::MaxPsiStep), 1, critical);
535 if (config::MaxPsiStep <= 0) config::MaxPsiStep = 3;
[1907a7]536
[6ac7ee]537 ParseForParameter(verbose,file,"MaxMinStep", 0, 1, 1, int_type, &(config::MaxMinStep), 1, critical);
538 ParseForParameter(verbose,file,"RelEpsTotalE", 0, 1, 1, double_type, &(config::RelEpsTotalEnergy), 1, critical);
539 ParseForParameter(verbose,file,"RelEpsKineticE", 0, 1, 1, double_type, &(config::RelEpsKineticEnergy), 1, critical);
540 ParseForParameter(verbose,file,"MaxMinStopStep", 0, 1, 1, int_type, &(config::MaxMinStopStep), 1, critical);
541 ParseForParameter(verbose,file,"MaxMinGapStopStep", 0, 1, 1, int_type, &(config::MaxMinGapStopStep), 1, critical);
542 if (config::MaxMinStep <= 0) config::MaxMinStep = config::MaxPsiStep;
543 if (config::MaxMinStopStep < 1) config::MaxMinStopStep = 1;
544 if (config::MaxMinGapStopStep < 1) config::MaxMinGapStopStep = 1;
[1907a7]545
[6ac7ee]546 ParseForParameter(verbose,file,"MaxInitMinStep", 0, 1, 1, int_type, &(config::MaxInitMinStep), 1, critical);
547 ParseForParameter(verbose,file,"InitRelEpsTotalE", 0, 1, 1, double_type, &(config::InitRelEpsTotalEnergy), 1, critical);
548 ParseForParameter(verbose,file,"InitRelEpsKineticE", 0, 1, 1, double_type, &(config::InitRelEpsKineticEnergy), 1, critical);
549 ParseForParameter(verbose,file,"InitMaxMinStopStep", 0, 1, 1, int_type, &(config::InitMaxMinStopStep), 1, critical);
550 ParseForParameter(verbose,file,"InitMaxMinGapStopStep", 0, 1, 1, int_type, &(config::InitMaxMinGapStopStep), 1, critical);
551 if (config::MaxInitMinStep <= 0) config::MaxInitMinStep = config::MaxPsiStep;
552 if (config::InitMaxMinStopStep < 1) config::InitMaxMinStopStep = 1;
553 if (config::InitMaxMinGapStopStep < 1) config::InitMaxMinGapStopStep = 1;
[1907a7]554
[6ac7ee]555 // Unit cell and magnetic field
556 ParseForParameter(verbose,file, "BoxLength", 0, 3, 3, lower_trigrid, BoxLength, 1, critical); /* Lattice->RealBasis */
557 mol->cell_size[0] = BoxLength[0];
558 mol->cell_size[1] = BoxLength[3];
559 mol->cell_size[2] = BoxLength[4];
560 mol->cell_size[3] = BoxLength[6];
561 mol->cell_size[4] = BoxLength[7];
562 mol->cell_size[5] = BoxLength[8];
563 if (1) fprintf(stderr,"\n");
[14de469]564
[6ac7ee]565 ParseForParameter(verbose,file,"DoPerturbation", 0, 1, 1, int_type, &(config::DoPerturbation), 1, optional);
566 ParseForParameter(verbose,file,"DoOutNICS", 0, 1, 1, int_type, &(config::DoOutNICS), 1, optional);
567 if (!ParseForParameter(verbose,file,"DoFullCurrent", 0, 1, 1, int_type, &(config::DoFullCurrent), 1, optional))
568 config::DoFullCurrent = 0;
569 if (config::DoFullCurrent < 0) config::DoFullCurrent = 0;
[1907a7]570 if (config::DoFullCurrent > 2) config::DoFullCurrent = 2;
[6ac7ee]571 if (config::DoOutNICS < 0) config::DoOutNICS = 0;
[1907a7]572 if (config::DoOutNICS > 2) config::DoOutNICS = 2;
[6ac7ee]573 if (config::DoPerturbation == 0) {
574 config::DoFullCurrent = 0;
575 config::DoOutNICS = 0;
576 }
[14de469]577
[6ac7ee]578 ParseForParameter(verbose,file,"ECut", 0, 1, 1, double_type, &(config::ECut), 1, critical);
579 ParseForParameter(verbose,file,"MaxLevel", 0, 1, 1, int_type, &(config::MaxLevel), 1, critical);
580 ParseForParameter(verbose,file,"Level0Factor", 0, 1, 1, int_type, &(config::Lev0Factor), 1, critical);
581 if (config::Lev0Factor < 2) {
582 config::Lev0Factor = 2;
583 }
584 ParseForParameter(verbose,file,"RiemannTensor", 0, 1, 1, int_type, &di, 1, critical);
585 if (di >= 0 && di < 2) {
586 config::RiemannTensor = di;
587 } else {
588 fprintf(stderr, "0 <= RiemanTensor < 2: 0 UseNotRT, 1 UseRT");
[1907a7]589 exit(1);
[6ac7ee]590 }
591 switch (config::RiemannTensor) {
592 case 0: //UseNoRT
593 if (config::MaxLevel < 2) {
594 config::MaxLevel = 2;
595 }
596 config::LevRFactor = 2;
597 config::RTActualUse = 0;
598 break;
599 case 1: // UseRT
600 if (config::MaxLevel < 3) {
601 config::MaxLevel = 3;
602 }
603 ParseForParameter(verbose,file,"RiemannLevel", 0, 1, 1, int_type, &(config::RiemannLevel), 1, critical);
604 if (config::RiemannLevel < 2) {
605 config::RiemannLevel = 2;
[1907a7]606 }
[6ac7ee]607 if (config::RiemannLevel > config::MaxLevel-1) {
608 config::RiemannLevel = config::MaxLevel-1;
609 }
610 ParseForParameter(verbose,file,"LevRFactor", 0, 1, 1, int_type, &(config::LevRFactor), 1, critical);
611 if (config::LevRFactor < 2) {
612 config::LevRFactor = 2;
[1907a7]613 }
[6ac7ee]614 config::Lev0Factor = 2;
615 config::RTActualUse = 2;
616 break;
617 }
618 ParseForParameter(verbose,file,"PsiType", 0, 1, 1, int_type, &di, 1, critical);
619 if (di >= 0 && di < 2) {
620 config::PsiType = di;
621 } else {
622 fprintf(stderr, "0 <= PsiType < 2: 0 UseSpinDouble, 1 UseSpinUpDown");
[1907a7]623 exit(1);
[6ac7ee]624 }
625 switch (config::PsiType) {
626 case 0: // SpinDouble
627 ParseForParameter(verbose,file,"MaxPsiDouble", 0, 1, 1, int_type, &(config::MaxPsiDouble), 1, critical);
628 ParseForParameter(verbose,file,"AddPsis", 0, 1, 1, int_type, &(config::AddPsis), 1, optional);
629 break;
630 case 1: // SpinUpDown
631 if (config::ProcPEGamma % 2) config::ProcPEGamma*=2;
632 ParseForParameter(verbose,file,"PsiMaxNoUp", 0, 1, 1, int_type, &(config::PsiMaxNoUp), 1, critical);
633 ParseForParameter(verbose,file,"PsiMaxNoDown", 0, 1, 1, int_type, &(config::PsiMaxNoDown), 1, critical);
634 ParseForParameter(verbose,file,"AddPsis", 0, 1, 1, int_type, &(config::AddPsis), 1, optional);
635 break;
636 }
[1907a7]637
[6ac7ee]638 // IonsInitRead
[1907a7]639
[6ac7ee]640 ParseForParameter(verbose,file,"RCut", 0, 1, 1, double_type, &(config::RCut), 1, critical);
641 ParseForParameter(verbose,file,"IsAngstroem", 0, 1, 1, int_type, &(config::IsAngstroem), 1, critical);
642 ParseForParameter(verbose,file,"MaxTypes", 0, 1, 1, int_type, &(config::MaxTypes), 1, critical);
643 if (!ParseForParameter(verbose,file,"RelativeCoord", 0, 1, 1, int_type, &(config::RelativeCoord) , 1, optional))
644 config::RelativeCoord = 0;
645 if (!ParseForParameter(verbose,file,"StructOpt", 0, 1, 1, int_type, &(config::StructOpt), 1, optional))
646 config::StructOpt = 0;
647 if (MaxTypes == 0) {
648 cerr << "There are no atoms according to MaxTypes in this config file." << endl;
649 } else {
650 // prescan number of ions per type
651 cout << Verbose(0) << "Prescanning ions per type: " << endl;
652 for (int i=0; i < config::MaxTypes; i++) {
653 sprintf(name,"Ion_Type%i",i+1);
654 ParseForParameter(verbose,file, (const char*)name, 0, 1, 1, int_type, &No[i], 1, critical);
655 ParseForParameter(verbose,file, name, 0, 2, 1, int_type, &Z, 1, critical);
656 elementhash[i] = periode->FindElement(Z);
[1907a7]657 cout << Verbose(1) << i << ". Z = " << elementhash[i]->Z << " with " << No[i] << " ions." << endl;
[6ac7ee]658 }
659 int repetition = 0; // which repeated keyword shall be read
[1907a7]660
[6ac7ee]661 map<int, atom *> AtomList[config::MaxTypes];
662 if (!FastParsing) {
663 // parse in trajectories
664 bool status = true;
665 atom *neues = NULL;
666 while (status) {
667 cout << "Currently parsing MD step " << repetition << "." << endl;
668 for (int i=0; i < config::MaxTypes; i++) {
669 sprintf(name,"Ion_Type%i",i+1);
670 for(int j=0;j<No[i];j++) {
671 sprintf(keyword,"%s_%i",name, j+1);
672 if (repetition == 0) {
673 neues = new atom();
674 AtomList[i][j] = neues;
675 neues->type = elementhash[i]; // find element type
676 mol->AddAtom(neues);
677 } else
678 neues = AtomList[i][j];
[1907a7]679 status = (status &&
[6ac7ee]680 ParseForParameter(verbose,file, keyword, 0, 1, 1, double_type, &neues->x.x[0], 1, (repetition == 0) ? critical : optional) &&
681 ParseForParameter(verbose,file, keyword, 0, 2, 1, double_type, &neues->x.x[1], 1, (repetition == 0) ? critical : optional) &&
682 ParseForParameter(verbose,file, keyword, 0, 3, 1, double_type, &neues->x.x[2], 1, (repetition == 0) ? critical : optional) &&
683 ParseForParameter(verbose,file, keyword, 0, 4, 1, int_type, &neues->FixedIon, 1, (repetition == 0) ? critical : optional));
684 if (!status) break;
[1907a7]685
[6ac7ee]686 // check size of vectors
687 if (mol->Trajectories[neues].R.size() <= (unsigned int)(repetition)) {
688 //cout << "Increasing size for trajectory array of " << keyword << " to " << (repetition+10) << "." << endl;
689 mol->Trajectories[neues].R.resize(repetition+10);
690 mol->Trajectories[neues].U.resize(repetition+10);
691 mol->Trajectories[neues].F.resize(repetition+10);
692 }
[1907a7]693
[6ac7ee]694 // put into trajectories list
695 for (int d=0;d<NDIM;d++)
696 mol->Trajectories[neues].R.at(repetition).x[d] = neues->x.x[d];
[1907a7]697
[6ac7ee]698 // parse velocities if present
699 if(!ParseForParameter(verbose,file, keyword, 0, 5, 1, double_type, &neues->v.x[0], 1,optional))
700 neues->v.x[0] = 0.;
701 if(!ParseForParameter(verbose,file, keyword, 0, 6, 1, double_type, &neues->v.x[1], 1,optional))
702 neues->v.x[1] = 0.;
703 if(!ParseForParameter(verbose,file, keyword, 0, 7, 1, double_type, &neues->v.x[2], 1,optional))
704 neues->v.x[2] = 0.;
705 for (int d=0;d<NDIM;d++)
706 mol->Trajectories[neues].U.at(repetition).x[d] = neues->v.x[d];
[1907a7]707
[6ac7ee]708 // parse forces if present
709 if(!ParseForParameter(verbose,file, keyword, 0, 8, 1, double_type, &value[0], 1,optional))
710 value[0] = 0.;
711 if(!ParseForParameter(verbose,file, keyword, 0, 9, 1, double_type, &value[1], 1,optional))
712 value[1] = 0.;
713 if(!ParseForParameter(verbose,file, keyword, 1, 10, 1, double_type, &value[2], 1,optional))
714 value[2] = 0.;
715 for (int d=0;d<NDIM;d++)
716 mol->Trajectories[neues].F.at(repetition).x[d] = value[d];
[1907a7]717
718 // cout << "Parsed position of step " << (repetition) << ": (";
[6ac7ee]719 // for (int d=0;d<NDIM;d++)
720 // cout << mol->Trajectories[neues].R.at(repetition).x[d] << " "; // next step
721 // cout << ")\t(";
722 // for (int d=0;d<NDIM;d++)
723 // cout << mol->Trajectories[neues].U.at(repetition).x[d] << " "; // next step
724 // cout << ")\t(";
725 // for (int d=0;d<NDIM;d++)
726 // cout << mol->Trajectories[neues].F.at(repetition).x[d] << " "; // next step
727 // cout << ")" << endl;
728 }
729 }
730 repetition++;
731 }
732 repetition--;
733 cout << "Found " << repetition << " trajectory steps." << endl;
734 mol->MDSteps = repetition;
735 } else {
736 // find the maximum number of MD steps so that we may parse last one (Ion_Type1_1 must always be present, because is the first atom)
737 repetition = 0;
738 while ( ParseForParameter(verbose,file, "Ion_Type1_1", 0, 1, 1, double_type, &value[0], repetition, (repetition == 0) ? critical : optional) &&
739 ParseForParameter(verbose,file, "Ion_Type1_1", 0, 2, 1, double_type, &value[1], repetition, (repetition == 0) ? critical : optional) &&
740 ParseForParameter(verbose,file, "Ion_Type1_1", 0, 3, 1, double_type, &value[2], repetition, (repetition == 0) ? critical : optional))
741 repetition++;
742 cout << "I found " << repetition << " times the keyword Ion_Type1_1." << endl;
743 // parse in molecule coordinates
744 for (int i=0; i < config::MaxTypes; i++) {
745 sprintf(name,"Ion_Type%i",i+1);
746 for(int j=0;j<No[i];j++) {
747 sprintf(keyword,"%s_%i",name, j+1);
748 atom *neues = new atom();
749 // then parse for each atom the coordinates as often as present
750 ParseForParameter(verbose,file, keyword, 0, 1, 1, double_type, &neues->x.x[0], repetition,critical);
751 ParseForParameter(verbose,file, keyword, 0, 2, 1, double_type, &neues->x.x[1], repetition,critical);
752 ParseForParameter(verbose,file, keyword, 0, 3, 1, double_type, &neues->x.x[2], repetition,critical);
753 ParseForParameter(verbose,file, keyword, 0, 4, 1, int_type, &neues->FixedIon, repetition,critical);
754 if(!ParseForParameter(verbose,file, keyword, 0, 5, 1, double_type, &neues->v.x[0], repetition,optional))
755 neues->v.x[0] = 0.;
756 if(!ParseForParameter(verbose,file, keyword, 0, 6, 1, double_type, &neues->v.x[1], repetition,optional))
757 neues->v.x[1] = 0.;
758 if(!ParseForParameter(verbose,file, keyword, 0, 7, 1, double_type, &neues->v.x[2], repetition,optional))
759 neues->v.x[2] = 0.;
760 // here we don't care if forces are present (last in trajectories is always equal to current position)
761 neues->type = elementhash[i]; // find element type
762 mol->AddAtom(neues);
763 }
764 }
765 }
766 }
767 file->close();
768 delete(file);
[14de469]769};
770
771/** Initializes config file structure by loading elements from a give file with old pcp syntax.
772 * \param *file input file stream being the opened config file with old pcp syntax
773 * \param *periode pointer to a periodentafel class with all elements
[1907a7]774 * \param *mol pointer to molecule containing all atoms of the molecule
[14de469]775 */
[5b15ab]776void config::LoadOld(char *filename, periodentafel *periode, molecule *mol)
[14de469]777{
[6ac7ee]778 ifstream *file = new ifstream(filename);
779 if (file == NULL) {
780 cerr << "ERROR: config file " << filename << " missing!" << endl;
781 return;
782 }
783 RetrieveConfigPathAndName(filename);
784 // ParseParameters
[1907a7]785
[6ac7ee]786 /* Oeffne Hauptparameterdatei */
787 int l, i, di;
788 double a,b;
789 double BoxLength[9];
790 string zeile;
791 string dummy;
792 element *elementhash[128];
793 int Z, No, AtomNo, found;
794 int verbose = 0;
[1907a7]795
[6ac7ee]796 /* Namen einlesen */
[14de469]797
[6ac7ee]798 ParseForParameter(verbose,file, "mainname", 0, 1, 1, string_type, (config::mainname), 1, critical);
799 ParseForParameter(verbose,file, "defaultpath", 0, 1, 1, string_type, (config::defaultpath), 1, critical);
800 ParseForParameter(verbose,file, "pseudopotpath", 0, 1, 1, string_type, (config::pseudopotpath), 1, critical);
801 ParseForParameter(verbose,file, "ProcsGammaPsi", 0, 1, 1, int_type, &(config::ProcPEGamma), 1, critical);
802 ParseForParameter(verbose,file, "ProcsGammaPsi", 0, 2, 1, int_type, &(config::ProcPEPsi), 1, critical);
803 config::Seed = 1;
804 config::DoOutOrbitals = 0;
805 ParseForParameter(verbose,file,"DoOutVis", 0, 1, 1, int_type, &(config::DoOutVis), 1, critical);
806 if (config::DoOutVis < 0) config::DoOutVis = 0;
807 if (config::DoOutVis > 1) config::DoOutVis = 1;
808 config::VectorPlane = -1;
809 config::VectorCut = 0.;
810 ParseForParameter(verbose,file,"DoOutMes", 0, 1, 1, int_type, &(config::DoOutMes), 1, critical);
811 if (config::DoOutMes < 0) config::DoOutMes = 0;
812 if (config::DoOutMes > 1) config::DoOutMes = 1;
813 config::DoOutCurrent = 0;
814 ParseForParameter(verbose,file,"AddGramSch", 0, 1, 1, int_type, &(config::UseAddGramSch), 1, critical);
815 if (config::UseAddGramSch < 0) config::UseAddGramSch = 0;
816 if (config::UseAddGramSch > 2) config::UseAddGramSch = 2;
817 config::CommonWannier = 0;
818 config::SawtoothStart = 0.01;
[14de469]819
[6ac7ee]820 ParseForParameter(verbose,file,"MaxOuterStep", 0, 1, 1, double_type, &(config::MaxOuterStep), 1, critical);
821 ParseForParameter(verbose,file,"Deltat", 0, 1, 1, double_type, &(config::Deltat), 1, optional);
822 ParseForParameter(verbose,file,"VisOuterStep", 0, 1, 1, int_type, &(config::OutVisStep), 1, optional);
823 ParseForParameter(verbose,file,"VisSrcOuterStep", 0, 1, 1, int_type, &(config::OutSrcStep), 1, optional);
824 ParseForParameter(verbose,file,"TargetTemp", 0, 1, 1, double_type, &(config::TargetTemp), 1, optional);
825 ParseForParameter(verbose,file,"ScaleTempStep", 0, 1, 1, int_type, &(config::ScaleTempStep), 1, optional);
826 config::EpsWannier = 1e-8;
[1907a7]827
[6ac7ee]828 // stop conditions
829 //if (config::MaxOuterStep <= 0) config::MaxOuterStep = 1;
830 ParseForParameter(verbose,file,"MaxPsiStep", 0, 1, 1, int_type, &(config::MaxPsiStep), 1, critical);
831 if (config::MaxPsiStep <= 0) config::MaxPsiStep = 3;
[1907a7]832
[6ac7ee]833 ParseForParameter(verbose,file,"MaxMinStep", 0, 1, 1, int_type, &(config::MaxMinStep), 1, critical);
834 ParseForParameter(verbose,file,"MaxMinStep", 0, 2, 1, double_type, &(config::RelEpsTotalEnergy), 1, critical);
835 ParseForParameter(verbose,file,"MaxMinStep", 0, 3, 1, double_type, &(config::RelEpsKineticEnergy), 1, critical);
836 ParseForParameter(verbose,file,"MaxMinStep", 0, 4, 1, int_type, &(config::MaxMinStopStep), 1, critical);
837 if (config::MaxMinStep <= 0) config::MaxMinStep = config::MaxPsiStep;
838 if (config::MaxMinStopStep < 1) config::MaxMinStopStep = 1;
839 config::MaxMinGapStopStep = 1;
[1907a7]840
[6ac7ee]841 ParseForParameter(verbose,file,"MaxInitMinStep", 0, 1, 1, int_type, &(config::MaxInitMinStep), 1, critical);
842 ParseForParameter(verbose,file,"MaxInitMinStep", 0, 2, 1, double_type, &(config::InitRelEpsTotalEnergy), 1, critical);
843 ParseForParameter(verbose,file,"MaxInitMinStep", 0, 3, 1, double_type, &(config::InitRelEpsKineticEnergy), 1, critical);
844 ParseForParameter(verbose,file,"MaxInitMinStep", 0, 4, 1, int_type, &(config::InitMaxMinStopStep), 1, critical);
845 if (config::MaxInitMinStep <= 0) config::MaxInitMinStep = config::MaxPsiStep;
846 if (config::InitMaxMinStopStep < 1) config::InitMaxMinStopStep = 1;
847 config::InitMaxMinGapStopStep = 1;
[14de469]848
[6ac7ee]849 ParseForParameter(verbose,file, "BoxLength", 0, 3, 3, lower_trigrid, BoxLength, 1, critical); /* Lattice->RealBasis */
850 mol->cell_size[0] = BoxLength[0];
851 mol->cell_size[1] = BoxLength[3];
852 mol->cell_size[2] = BoxLength[4];
853 mol->cell_size[3] = BoxLength[6];
854 mol->cell_size[4] = BoxLength[7];
855 mol->cell_size[5] = BoxLength[8];
856 if (1) fprintf(stderr,"\n");
857 config::DoPerturbation = 0;
858 config::DoFullCurrent = 0;
[14de469]859
[6ac7ee]860 ParseForParameter(verbose,file,"ECut", 0, 1, 1, double_type, &(config::ECut), 1, critical);
861 ParseForParameter(verbose,file,"MaxLevel", 0, 1, 1, int_type, &(config::MaxLevel), 1, critical);
862 ParseForParameter(verbose,file,"Level0Factor", 0, 1, 1, int_type, &(config::Lev0Factor), 1, critical);
863 if (config::Lev0Factor < 2) {
864 config::Lev0Factor = 2;
865 }
866 ParseForParameter(verbose,file,"RiemannTensor", 0, 1, 1, int_type, &di, 1, critical);
867 if (di >= 0 && di < 2) {
868 config::RiemannTensor = di;
869 } else {
870 fprintf(stderr, "0 <= RiemanTensor < 2: 0 UseNotRT, 1 UseRT");
[1907a7]871 exit(1);
[6ac7ee]872 }
873 switch (config::RiemannTensor) {
874 case 0: //UseNoRT
875 if (config::MaxLevel < 2) {
876 config::MaxLevel = 2;
877 }
878 config::LevRFactor = 2;
879 config::RTActualUse = 0;
880 break;
881 case 1: // UseRT
882 if (config::MaxLevel < 3) {
883 config::MaxLevel = 3;
884 }
885 ParseForParameter(verbose,file,"RiemannLevel", 0, 1, 1, int_type, &(config::RiemannLevel), 1, critical);
886 if (config::RiemannLevel < 2) {
887 config::RiemannLevel = 2;
[1907a7]888 }
[6ac7ee]889 if (config::RiemannLevel > config::MaxLevel-1) {
890 config::RiemannLevel = config::MaxLevel-1;
891 }
892 ParseForParameter(verbose,file,"LevRFactor", 0, 1, 1, int_type, &(config::LevRFactor), 1, critical);
893 if (config::LevRFactor < 2) {
894 config::LevRFactor = 2;
[1907a7]895 }
[6ac7ee]896 config::Lev0Factor = 2;
897 config::RTActualUse = 2;
898 break;
899 }
900 ParseForParameter(verbose,file,"PsiType", 0, 1, 1, int_type, &di, 1, critical);
901 if (di >= 0 && di < 2) {
902 config::PsiType = di;
903 } else {
904 fprintf(stderr, "0 <= PsiType < 2: 0 UseSpinDouble, 1 UseSpinUpDown");
[1907a7]905 exit(1);
[6ac7ee]906 }
907 switch (config::PsiType) {
908 case 0: // SpinDouble
909 ParseForParameter(verbose,file,"MaxPsiDouble", 0, 1, 1, int_type, &(config::MaxPsiDouble), 1, critical);
910 config::AddPsis = 0;
911 break;
912 case 1: // SpinUpDown
913 if (config::ProcPEGamma % 2) config::ProcPEGamma*=2;
914 ParseForParameter(verbose,file,"MaxPsiUp", 0, 1, 1, int_type, &(config::PsiMaxNoUp), 1, critical);
915 ParseForParameter(verbose,file,"MaxPsiDown", 0, 1, 1, int_type, &(config::PsiMaxNoDown), 1, critical);
916 config::AddPsis = 0;
917 break;
918 }
[1907a7]919
[6ac7ee]920 // IonsInitRead
[1907a7]921
[6ac7ee]922 ParseForParameter(verbose,file,"RCut", 0, 1, 1, double_type, &(config::RCut), 1, critical);
923 ParseForParameter(verbose,file,"IsAngstroem", 0, 1, 1, int_type, &(config::IsAngstroem), 1, critical);
924 config::RelativeCoord = 0;
925 config::StructOpt = 0;
[14de469]926
[6ac7ee]927 // Routine from builder.cpp
[1907a7]928
929
930 for (i=MAX_ELEMENTS;i--;)
[6ac7ee]931 elementhash[i] = NULL;
932 cout << Verbose(0) << "Parsing Ions ..." << endl;
933 No=0;
934 found = 0;
935 while (getline(*file,zeile,'\n')) {
936 if (zeile.find("Ions_Data") == 0) {
937 cout << Verbose(1) << "found Ions_Data...begin parsing" << endl;
938 found ++;
939 }
940 if (found > 0) {
[1907a7]941 if (zeile.find("Ions_Data") == 0)
[6ac7ee]942 getline(*file,zeile,'\n'); // read next line and parse this one
943 istringstream input(zeile);
944 input >> AtomNo; // number of atoms
945 input >> Z; // atomic number
946 input >> a;
947 input >> l;
948 input >> l;
949 input >> b; // element mass
950 elementhash[No] = periode->FindElement(Z);
951 cout << Verbose(1) << "AtomNo: " << AtomNo << "\tZ: " << Z << "\ta:" << a << "\tl:" << l << "\b:" << b << "\tElement:" << elementhash[No] << "\t:" << endl;
952 for(i=0;i<AtomNo;i++) {
953 if (!getline(*file,zeile,'\n')) {// parse on and on
954 cout << Verbose(2) << "Error: Too few items in ionic list of element" << elementhash[No] << "." << endl << "Exiting." << endl;
955 // return 1;
956 } else {
957 //cout << Verbose(2) << "Reading line: " << zeile << endl;
958 }
959 istringstream input2(zeile);
960 atom *neues = new atom();
961 input2 >> neues->x.x[0]; // x
962 input2 >> neues->x.x[1]; // y
963 input2 >> neues->x.x[2]; // z
964 input2 >> l;
965 neues->type = elementhash[No]; // find element type
966 mol->AddAtom(neues);
967 }
968 No++;
969 }
[1907a7]970 }
[6ac7ee]971 file->close();
972 delete(file);
[14de469]973};
974
975/** Stores all elements of config structure from which they can be re-read.
[9a5bcd]976 * \param *filename name of file
[14de469]977 * \param *periode pointer to a periodentafel class with all elements
[1907a7]978 * \param *mol pointer to molecule containing all atoms of the molecule
[14de469]979 */
[9a5bcd]980bool config::Save(const char *filename, periodentafel *periode, molecule *mol) const
[14de469]981{
[6ac7ee]982 bool result = true;
[14de469]983 // bring MaxTypes up to date
984 mol->CountElements();
[6ac7ee]985 ofstream *output = NULL;
986 output = new ofstream(filename, ios::out);
987 if (output != NULL) {
988 *output << "# ParallelCarParinello - main configuration file - created with molecuilder" << endl;
989 *output << endl;
990 *output << "mainname\t" << config::mainname << "\t# programm name (for runtime files)" << endl;
991 *output << "defaultpath\t" << config::defaultpath << "\t# where to put files during runtime" << endl;
992 *output << "pseudopotpath\t" << config::pseudopotpath << "\t# where to find pseudopotentials" << endl;
993 *output << endl;
994 *output << "ProcPEGamma\t" << config::ProcPEGamma << "\t# for parallel computing: share constants" << endl;
995 *output << "ProcPEPsi\t" << config::ProcPEPsi << "\t# for parallel computing: share wave functions" << endl;
996 *output << "DoOutVis\t" << config::DoOutVis << "\t# Output data for OpenDX" << endl;
997 *output << "DoOutMes\t" << config::DoOutMes << "\t# Output data for measurements" << endl;
998 *output << "DoOutOrbitals\t" << config::DoOutOrbitals << "\t# Output all Orbitals" << endl;
999 *output << "DoOutCurr\t" << config::DoOutCurrent << "\t# Ouput current density for OpenDx" << endl;
1000 *output << "DoOutNICS\t" << config::DoOutNICS << "\t# Output Nucleus independent current shieldings" << endl;
1001 *output << "DoPerturbation\t" << config::DoPerturbation << "\t# Do perturbation calculate and determine susceptibility and shielding" << endl;
1002 *output << "DoFullCurrent\t" << config::DoFullCurrent << "\t# Do full perturbation" << endl;
1003 *output << "CommonWannier\t" << config::CommonWannier << "\t# Put virtual centers at indivual orbits, all common, merged by variance, to grid point, to cell center" << endl;
1004 *output << "SawtoothStart\t" << config::SawtoothStart << "\t# Absolute value for smooth transition at cell border " << endl;
1005 *output << "VectorPlane\t" << config::VectorPlane << "\t# Cut plane axis (x, y or z: 0,1,2) for two-dim current vector plot" << endl;
1006 *output << "VectorCut\t" << config::VectorCut << "\t# Cut plane axis value" << endl;
1007 *output << "AddGramSch\t" << config::UseAddGramSch << "\t# Additional GramSchmidtOrtogonalization to be safe" << endl;
1008 *output << "Seed\t\t" << config::Seed << "\t# initial value for random seed for Psi coefficients" << endl;
1009 *output << endl;
1010 *output << "MaxOuterStep\t" << config::MaxOuterStep << "\t# number of MolecularDynamics/Structure optimization steps" << endl;
1011 *output << "Deltat\t" << config::Deltat << "\t# time per MD step" << endl;
1012 *output << "OutVisStep\t" << config::OutVisStep << "\t# Output visual data every ...th step" << endl;
1013 *output << "OutSrcStep\t" << config::OutSrcStep << "\t# Output \"restart\" data every ..th step" << endl;
1014 *output << "TargetTemp\t" << config::TargetTemp << "\t# Target temperature" << endl;
1015 *output << "MaxPsiStep\t" << config::MaxPsiStep << "\t# number of Minimisation steps per state (0 - default)" << endl;
1016 *output << "EpsWannier\t" << config::EpsWannier << "\t# tolerance value for spread minimisation of orbitals" << endl;
1017 *output << endl;
1018 *output << "# Values specifying when to stop" << endl;
1019 *output << "MaxMinStep\t" << config::MaxMinStep << "\t# Maximum number of steps" << endl;
1020 *output << "RelEpsTotalE\t" << config::RelEpsTotalEnergy << "\t# relative change in total energy" << endl;
1021 *output << "RelEpsKineticE\t" << config::RelEpsKineticEnergy << "\t# relative change in kinetic energy" << endl;
1022 *output << "MaxMinStopStep\t" << config::MaxMinStopStep << "\t# check every ..th steps" << endl;
1023 *output << "MaxMinGapStopStep\t" << config::MaxMinGapStopStep << "\t# check every ..th steps" << endl;
1024 *output << endl;
1025 *output << "# Values specifying when to stop for INIT, otherwise same as above" << endl;
1026 *output << "MaxInitMinStep\t" << config::MaxInitMinStep << "\t# Maximum number of steps" << endl;
1027 *output << "InitRelEpsTotalE\t" << config::InitRelEpsTotalEnergy << "\t# relative change in total energy" << endl;
1028 *output << "InitRelEpsKineticE\t" << config::InitRelEpsKineticEnergy << "\t# relative change in kinetic energy" << endl;
1029 *output << "InitMaxMinStopStep\t" << config::InitMaxMinStopStep << "\t# check every ..th steps" << endl;
1030 *output << "InitMaxMinGapStopStep\t" << config::InitMaxMinGapStopStep << "\t# check every ..th steps" << endl;
1031 *output << endl;
1032 *output << "BoxLength\t\t\t# (Length of a unit cell)" << endl;
1033 *output << mol->cell_size[0] << "\t" << endl;
1034 *output << mol->cell_size[1] << "\t" << mol->cell_size[2] << "\t" << endl;
1035 *output << mol->cell_size[3] << "\t" << mol->cell_size[4] << "\t" << mol->cell_size[5] << "\t" << endl;
1036 // FIXME
1037 *output << endl;
1038 *output << "ECut\t\t" << config::ECut << "\t# energy cutoff for discretization in Hartrees" << endl;
1039 *output << "MaxLevel\t" << config::MaxLevel << "\t# number of different levels in the code, >=2" << endl;
1040 *output << "Level0Factor\t" << config::Lev0Factor << "\t# factor by which node number increases from S to 0 level" << endl;
1041 *output << "RiemannTensor\t" << config::RiemannTensor << "\t# (Use metric)" << endl;
1042 switch (config::RiemannTensor) {
1043 case 0: //UseNoRT
1044 break;
1045 case 1: // UseRT
1046 *output << "RiemannLevel\t" << config::RiemannLevel << "\t# Number of Riemann Levels" << endl;
1047 *output << "LevRFactor\t" << config::LevRFactor << "\t# factor by which node number increases from 0 to R level from" << endl;
1048 break;
1049 }
1050 *output << "PsiType\t\t" << config::PsiType << "\t# 0 - doubly occupied, 1 - SpinUp,SpinDown" << endl;
1051 // write out both types for easier changing afterwards
1052 // switch (PsiType) {
1053 // case 0:
1054 *output << "MaxPsiDouble\t" << config::MaxPsiDouble << "\t# here: specifying both maximum number of SpinUp- and -Down-states" << endl;
1055 // break;
1056 // case 1:
1057 *output << "PsiMaxNoUp\t" << config::PsiMaxNoUp << "\t# here: specifying maximum number of SpinUp-states" << endl;
1058 *output << "PsiMaxNoDown\t" << config::PsiMaxNoDown << "\t# here: specifying maximum number of SpinDown-states" << endl;
1059 // break;
1060 // }
1061 *output << "AddPsis\t\t" << config::AddPsis << "\t# Additional unoccupied Psis for bandgap determination" << endl;
1062 *output << endl;
1063 *output << "RCut\t\t" << config::RCut << "\t# R-cut for the ewald summation" << endl;
1064 *output << "StructOpt\t" << config::StructOpt << "\t# Do structure optimization beforehand" << endl;
1065 *output << "IsAngstroem\t" << config::IsAngstroem << "\t# 0 - Bohr, 1 - Angstroem" << endl;
1066 *output << "RelativeCoord\t" << config::RelativeCoord << "\t# whether ion coordinates are relative (1) or absolute (0)" << endl;
1067 *output << "MaxTypes\t" << mol->ElementCount << "\t# maximum number of different ion types" << endl;
1068 *output << endl;
1069 result = result && mol->Checkout(output);
1070 if (mol->MDSteps <=1 )
1071 result = result && mol->Output(output);
1072 else
1073 result = result && mol->OutputTrajectories(output);
1074 output->close();
1075 output->clear();
1076 delete(output);
1077 return result;
1078 } else
1079 return false;
[14de469]1080};
1081
[6b8b57]1082/** Stores all elements in a MPQC input file.
1083 * Note that this format cannot be parsed again.
[9a5bcd]1084 * \param *filename name of file (without ".in" suffix!)
[1907a7]1085 * \param *mol pointer to molecule containing all atoms of the molecule
[6b8b57]1086 */
[9a5bcd]1087bool config::SaveMPQC(const char *filename, molecule *mol) const
[6b8b57]1088{
[6ac7ee]1089 int ElementNo = 0;
1090 int AtomNo;
1091 atom *Walker = NULL;
1092 element *runner = NULL;
1093 Vector *center = NULL;
1094 ofstream *output = NULL;
1095 stringstream *fname = NULL;
[1907a7]1096
[6ac7ee]1097 // first without hessian
1098 fname = new stringstream;
1099 *fname << filename << ".in";
1100 output = new ofstream(fname->str().c_str(), ios::out);
1101 *output << "% Created by MoleCuilder" << endl;
1102 *output << "mpqc: (" << endl;
1103 *output << "\tsavestate = no" << endl;
1104 *output << "\tdo_gradient = yes" << endl;
1105 *output << "\tmole<MBPT2>: (" << endl;
1106 *output << "\t\tmaxiter = 200" << endl;
1107 *output << "\t\tbasis = $:basis" << endl;
1108 *output << "\t\tmolecule = $:molecule" << endl;
1109 *output << "\t\treference<CLHF>: (" << endl;
1110 *output << "\t\t\tbasis = $:basis" << endl;
1111 *output << "\t\t\tmolecule = $:molecule" << endl;
1112 *output << "\t\t)" << endl;
1113 *output << "\t)" << endl;
1114 *output << ")" << endl;
1115 *output << "molecule<Molecule>: (" << endl;
1116 *output << "\tunit = " << (IsAngstroem ? "angstrom" : "bohr" ) << endl;
1117 *output << "\t{ atoms geometry } = {" << endl;
1118 center = mol->DetermineCenterOfAll(output);
1119 // output of atoms
1120 runner = mol->elemente->start;
1121 while (runner->next != mol->elemente->end) { // go through every element
1122 runner = runner->next;
1123 if (mol->ElementsInMolecule[runner->Z]) { // if this element got atoms
1124 ElementNo++;
1125 AtomNo = 0;
1126 Walker = mol->start;
1127 while (Walker->next != mol->end) { // go through every atom of this element
1128 Walker = Walker->next;
1129 if (Walker->type == runner) { // if this atom fits to element
1130 AtomNo++;
1131 *output << "\t\t" << Walker->type->symbol << " [ " << Walker->x.x[0]-center->x[0] << "\t" << Walker->x.x[1]-center->x[1] << "\t" << Walker->x.x[2]-center->x[2] << " ]" << endl;
1132 }
1133 }
1134 }
1135 }
1136 delete(center);
1137 *output << "\t}" << endl;
1138 *output << ")" << endl;
1139 *output << "basis<GaussianBasisSet>: (" << endl;
[d8b94a]1140 *output << "\tname = \""<< basis << "\"" << endl;
[6ac7ee]1141 *output << "\tmolecule = $:molecule" << endl;
1142 *output << ")" << endl;
1143 output->close();
1144 delete(output);
1145 delete(fname);
[6b8b57]1146
[6ac7ee]1147 // second with hessian
1148 fname = new stringstream;
1149 *fname << filename << ".hess.in";
1150 output = new ofstream(fname->str().c_str(), ios::out);
1151 *output << "% Created by MoleCuilder" << endl;
1152 *output << "mpqc: (" << endl;
1153 *output << "\tsavestate = no" << endl;
1154 *output << "\tdo_gradient = yes" << endl;
1155 *output << "\tmole<CLHF>: (" << endl;
1156 *output << "\t\tmaxiter = 200" << endl;
1157 *output << "\t\tbasis = $:basis" << endl;
1158 *output << "\t\tmolecule = $:molecule" << endl;
1159 *output << "\t)" << endl;
1160 *output << "\tfreq<MolecularFrequencies>: (" << endl;
1161 *output << "\t\tmolecule=$:molecule" << endl;
1162 *output << "\t)" << endl;
1163 *output << ")" << endl;
1164 *output << "molecule<Molecule>: (" << endl;
1165 *output << "\tunit = " << (IsAngstroem ? "angstrom" : "bohr" ) << endl;
1166 *output << "\t{ atoms geometry } = {" << endl;
1167 center = mol->DetermineCenterOfAll(output);
1168 // output of atoms
1169 runner = mol->elemente->start;
1170 while (runner->next != mol->elemente->end) { // go through every element
1171 runner = runner->next;
1172 if (mol->ElementsInMolecule[runner->Z]) { // if this element got atoms
1173 ElementNo++;
1174 AtomNo = 0;
1175 Walker = mol->start;
1176 while (Walker->next != mol->end) { // go through every atom of this element
1177 Walker = Walker->next;
1178 if (Walker->type == runner) { // if this atom fits to element
1179 AtomNo++;
1180 *output << "\t\t" << Walker->type->symbol << " [ " << Walker->x.x[0]-center->x[0] << "\t" << Walker->x.x[1]-center->x[1] << "\t" << Walker->x.x[2]-center->x[2] << " ]" << endl;
1181 }
1182 }
1183 }
1184 }
1185 delete(center);
1186 *output << "\t}" << endl;
1187 *output << ")" << endl;
1188 *output << "basis<GaussianBasisSet>: (" << endl;
1189 *output << "\tname = \"3-21G\"" << endl;
1190 *output << "\tmolecule = $:molecule" << endl;
1191 *output << ")" << endl;
1192 output->close();
1193 delete(output);
1194 delete(fname);
[1907a7]1195
[6ac7ee]1196 return true;
[6b8b57]1197};
1198
[14de469]1199/** Reads parameter from a parsed file.
1200 * The file is either parsed for a certain keyword or if null is given for
1201 * the value in row yth and column xth. If the keyword was necessity#critical,
1202 * then an error is thrown and the programme aborted.
1203 * \warning value is modified (both in contents and position)!
1204 * \param verbose 1 - print found value to stderr, 0 - don't
1205 * \param file file to be parsed
1206 * \param name Name of value in file (at least 3 chars!)
[1907a7]1207 * \param sequential 1 - do not reset file pointer to begin of file, 0 - set to beginning
[6ac7ee]1208 * (if file is sequentially parsed this can be way faster! However, beware of multiple values per line, as whole line is read -
1209 * best approach: 0 0 0 1 (not resetted only on last value of line) - and of yth, which is now
1210 * counted from this unresetted position!)
[14de469]1211 * \param xth Which among a number of parameters it is (in grid case it's row number as grid is read as a whole!)
1212 * \param yth In grid case specifying column number, otherwise the yth \a name matching line
1213 * \param type Type of the Parameter to be read
1214 * \param value address of the value to be read (must have been allocated)
1215 * \param repetition determines, if the keyword appears multiply in the config file, which repetition shall be parsed, i.e. 1 if not multiply
1216 * \param critical necessity of this keyword being specified (optional, critical)
1217 * \return 1 - found, 0 - not found
1218 * \note Routine is taken from the pcp project and hack-a-slack adapted to C++
1219 */
1220int config::ParseForParameter(int verbose, ifstream *file, const char *name, int sequential, int const xth, int const yth, int type, void *value, int repetition, int critical) {
[6ac7ee]1221 int i,j; // loop variables
1222 int length = 0, maxlength = -1;
1223 long file_position = file->tellg(); // mark current position
1224 char *dummy1, *dummy, *free_dummy; // pointers in the line that is read in per step
1225 dummy1 = free_dummy = (char *) Malloc(256 * sizeof(char), "config::ParseForParameter: *free_dummy");
[14de469]1226
[1907a7]1227 //fprintf(stderr,"Parsing for %s\n",name);
[6ac7ee]1228 if (repetition == 0)
1229 //Error(SomeError, "ParseForParameter(): argument repetition must not be 0!");
1230 return 0;
[14de469]1231
[6ac7ee]1232 int line = 0; // marks line where parameter was found
1233 int found = (type >= grid) ? 0 : (-yth + 1); // marks if yth parameter name was found
1234 while((found != repetition)) {
1235 dummy1 = dummy = free_dummy;
1236 do {
1237 file->getline(dummy1, 256); // Read the whole line
1238 if (file->eof()) {
1239 if ((critical) && (found == 0)) {
1240 Free((void **)&free_dummy, "config::ParseForParameter: *free_dummy");
1241 //Error(InitReading, name);
1242 fprintf(stderr,"Error:InitReading, critical %s not found\n", name);
1243 exit(255);
1244 } else {
1245 //if (!sequential)
1246 file->clear();
1247 file->seekg(file_position, ios::beg); // rewind to start position
[1907a7]1248 Free((void **)&free_dummy, "config::ParseForParameter: *free_dummy");
[6ac7ee]1249 return 0;
1250 }
1251 }
1252 line++;
1253 } while (dummy != NULL && dummy1 != NULL && ((dummy1[0] == '#') || (dummy1[0] == '\0'))); // skip commentary and empty lines
[1907a7]1254
[6ac7ee]1255 // C++ getline removes newline at end, thus re-add
1256 if ((dummy1 != NULL) && (strchr(dummy1,'\n') == NULL)) {
1257 i = strlen(dummy1);
1258 dummy1[i] = '\n';
1259 dummy1[i+1] = '\0';
1260 }
1261 //fprintf(stderr,"line %i ends at %i, newline at %i\n", line, strlen(dummy1), strchr(dummy1,'\n')-free_dummy);
[6b8b57]1262
[6ac7ee]1263 if (dummy1 == NULL) {
1264 if (verbose) fprintf(stderr,"Error reading line %i\n",line);
1265 } else {
1266 //fprintf(stderr,"Now parsing the line %i: %s\n", line, dummy1);
1267 }
1268 // Seek for possible end of keyword on line if given ...
1269 if (name != NULL) {
1270 dummy = strchr(dummy1,'\t'); // set dummy on first tab or space which ever's nearer
1271 if (dummy == NULL) {
1272 dummy = strchr(dummy1, ' '); // if not found seek for space
1273 while ((dummy != NULL) && ((*dummy == '\t') || (*dummy == ' '))) // skip some more tabs and spaces if necessary
1274 dummy++;
1275 }
1276 if (dummy == NULL) {
1277 dummy = strchr(dummy1, '\n'); // set on line end then (whole line = keyword)
1278 //fprintf(stderr,"Error: Cannot find tabs or spaces on line %i in search for %s\n", line, name);
1279 //Free((void **)&free_dummy);
[1907a7]1280 //Error(FileOpenParams, NULL);
[6ac7ee]1281 } else {
1282 //fprintf(stderr,"found tab at %i\n",(char *)dummy-(char *)dummy1);
1283 }
1284 } else dummy = dummy1;
1285 // ... and check if it is the keyword!
1286 //fprintf(stderr,"name %p, dummy %i/%c, dummy1 %i/%c, strlen(name) %i\n", &name, dummy, *dummy, dummy1, *dummy1, strlen(name));
1287 if ((name == NULL) || (((dummy-dummy1 >= 3) && (strncmp(dummy1, name, strlen(name)) == 0)) && ((unsigned int)(dummy-dummy1) == strlen(name)))) {
1288 found++; // found the parameter!
[1907a7]1289 //fprintf(stderr,"found %s at line %i between %i and %i\n", name, line, dummy1, dummy);
1290
[6ac7ee]1291 if (found == repetition) {
1292 for (i=0;i<xth;i++) { // i = rows
1293 if (type >= grid) {
1294 // grid structure means that grid starts on the next line, not right after keyword
1295 dummy1 = dummy = free_dummy;
1296 do {
1297 file->getline(dummy1, 256); // Read the whole line, skip commentary and empty ones
1298 if (file->eof()) {
1299 if ((critical) && (found == 0)) {
1300 Free((void **)&free_dummy, "config::ParseForParameter: *free_dummy");
1301 //Error(InitReading, name);
1302 fprintf(stderr,"Error:InitReading, critical %s not found\n", name);
1303 exit(255);
1304 } else {
1305 //if (!sequential)
1306 file->clear();
1307 file->seekg(file_position, ios::beg); // rewind to start position
1308 Free((void **)&free_dummy, "config::ParseForParameter: *free_dummy");
1309 return 0;
1310 }
1311 }
1312 line++;
1313 } while ((dummy1[0] == '#') || (dummy1[0] == '\n'));
1314 if (dummy1 == NULL){
1315 if (verbose) fprintf(stderr,"Error reading line %i\n", line);
1316 } else {
1317 //fprintf(stderr,"Reading next line %i: %s\n", line, dummy1);
1318 }
1319 } else { // simple int, strings or doubles start in the same line
1320 while ((*dummy == '\t') || (*dummy == ' ')) // skip interjacent tabs and spaces
1321 dummy++;
1322 }
1323 // C++ getline removes newline at end, thus re-add
1324 if ((dummy1 != NULL) && (strchr(dummy1,'\n') == NULL)) {
1325 j = strlen(dummy1);
1326 dummy1[j] = '\n';
1327 dummy1[j+1] = '\0';
1328 }
[1907a7]1329
[6ac7ee]1330 int start = (type >= grid) ? 0 : yth-1 ;
1331 for (j=start;j<yth;j++) { // j = columns
1332 // check for lower triangular area and upper triangular area
1333 if ( ((i > j) && (type == upper_trigrid)) || ((j > i) && (type == lower_trigrid))) {
1334 *((double *)value) = 0.0;
1335 fprintf(stderr,"%f\t",*((double *)value));
1336 value = (void *)((long)value + sizeof(double));
1337 //value += sizeof(double);
1338 } else {
1339 // otherwise we must skip all interjacent tabs and spaces and find next value
1340 dummy1 = dummy;
1341 dummy = strchr(dummy1, '\t'); // seek for tab or space
1342 if (dummy == NULL)
1343 dummy = strchr(dummy1, ' '); // if not found seek for space
1344 if (dummy == NULL) { // if still zero returned ...
1345 dummy = strchr(dummy1, '\n'); // ... at line end then
1346 if ((j < yth-1) && (type < 4)) { // check if xth value or not yet
1347 if (critical) {
1348 if (verbose) fprintf(stderr,"Error: EoL at %i and still missing %i value(s) for parameter %s\n", line, yth-j, name);
1349 Free((void **)&free_dummy, "config::ParseForParameter: *free_dummy");
1350 //return 0;
1351 exit(255);
[1907a7]1352 //Error(FileOpenParams, NULL);
[6ac7ee]1353 } else {
1354 //if (!sequential)
1355 file->clear();
1356 file->seekg(file_position, ios::beg); // rewind to start position
1357 Free((void **)&free_dummy, "config::ParseForParameter: *free_dummy");
1358 return 0;
1359 }
1360 }
1361 } else {
1362 //fprintf(stderr,"found tab at %i\n",(char *)dummy-(char *)free_dummy);
1363 }
1364 if (*dummy1 == '#') {
1365 // found comment, skipping rest of line
1366 //if (verbose) fprintf(stderr,"Error: '#' at %i and still missing %i value(s) for parameter %s\n", line, yth-j, name);
[1907a7]1367 if (!sequential) { // here we need it!
[6ac7ee]1368 file->seekg(file_position, ios::beg); // rewind to start position
1369 }
1370 Free((void **)&free_dummy, "config::ParseForParameter: *free_dummy");
1371 return 0;
1372 }
1373 //fprintf(stderr,"value from %i to %i\n",(char *)dummy1-(char *)free_dummy,(char *)dummy-(char *)free_dummy);
1374 switch(type) {
1375 case (row_int):
1376 *((int *)value) = atoi(dummy1);
1377 if ((verbose) && (i==0) && (j==0)) fprintf(stderr,"%s = ", name);
1378 if (verbose) fprintf(stderr,"%i\t",*((int *)value));
1379 value = (void *)((long)value + sizeof(int));
1380 //value += sizeof(int);
1381 break;
[1907a7]1382 case(row_double):
[6ac7ee]1383 case(grid):
1384 case(lower_trigrid):
1385 case(upper_trigrid):
1386 *((double *)value) = atof(dummy1);
1387 if ((verbose) && (i==0) && (j==0)) fprintf(stderr,"%s = ", name);
1388 if (verbose) fprintf(stderr,"%lg\t",*((double *)value));
1389 value = (void *)((long)value + sizeof(double));
1390 //value += sizeof(double);
1391 break;
1392 case(double_type):
1393 *((double *)value) = atof(dummy1);
1394 if ((verbose) && (i == xth-1)) fprintf(stderr,"%s = %lg\n", name, *((double *) value));
1395 //value += sizeof(double);
1396 break;
1397 case(int_type):
1398 *((int *)value) = atoi(dummy1);
1399 if ((verbose) && (i == xth-1)) fprintf(stderr,"%s = %i\n", name, *((int *) value));
1400 //value += sizeof(int);
1401 break;
1402 default:
1403 case(string_type):
1404 if (value != NULL) {
1405 //if (maxlength == -1) maxlength = strlen((char *)value); // get maximum size of string array
1406 maxlength = MAXSTRINGSIZE;
1407 length = maxlength > (dummy-dummy1) ? (dummy-dummy1) : maxlength; // cap at maximum
1408 strncpy((char *)value, dummy1, length); // copy as much
1409 ((char *)value)[length] = '\0'; // and set end marker
1410 if ((verbose) && (i == xth-1)) fprintf(stderr,"%s is '%s' (%i chars)\n",name,((char *) value), length);
1411 //value += sizeof(char);
1412 } else {
1413 }
1414 break;
1415 }
1416 }
1417 while (*dummy == '\t')
1418 dummy++;
1419 }
1420 }
1421 }
1422 }
[1907a7]1423 }
[6ac7ee]1424 if ((type >= row_int) && (verbose)) fprintf(stderr,"\n");
1425 Free((void **)&free_dummy, "config::ParseForParameter: *free_dummy");
1426 if (!sequential) {
1427 file->clear();
1428 file->seekg(file_position, ios::beg); // rewind to start position
1429 }
1430 //fprintf(stderr, "End of Parsing\n\n");
[1907a7]1431
[6ac7ee]1432 return (found); // true if found, false if not
[14de469]1433}
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