Changeset 3a9fe9 for src


Ignore:
Timestamp:
Oct 17, 2009, 4:47:06 PM (15 years ago)
Author:
Frederik Heber <heber@…>
Branches:
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
Children:
ad8b0d
Parents:
b1f254
Message:

LoadMolecule externalized from Load()

Location:
src
Files:
2 edited

Legend:

Unmodified
Added
Removed

  • src/config.cpp

    • Property mode changed from 100755 to 100644
    rb1f254 r3a9fe9  
    88#include "config.hpp"
    99#include "element.hpp"
     10#include "helpers.hpp"
    1011#include "memoryallocator.hpp"
    1112#include "molecule.hpp"
    … …  
    696697};
    697698
    698 
    699 /** Initializes config file structure by loading elements from a give file.
     699/** Initializes ConfigFileBuffer from a file.
    700700 * \param *file input file stream being the opened config file
    701  * \param *periode pointer to a periodentafel class with all elements
    702  * \param *mol pointer to molecule containing all atoms of the molecule
    703  */
    704 void config::Load(char *filename, periodentafel *periode, molecule *mol)
     701 * \param *FileBuffer pointer to FileBuffer on return, should point to NULL
     702 */
     703void PrepareFileBuffer(char *filename, struct ConfigFileBuffer *&FileBuffer)
    705704{
    706   ifstream *file = new ifstream(filename);
    707   if (file == NULL) {
    708     cerr << "ERROR: config file " << filename << " missing!" << endl;
    709     return;
    710   }
    711   file->close();
    712   delete(file);
    713   RetrieveConfigPathAndName(filename);
    714 
    715   // ParseParameterFile
    716   struct ConfigFileBuffer *FileBuffer = new ConfigFileBuffer(filename);
     705  if (FileBuffer != NULL) {
     706    cerr << Verbose(1) << "WARNING: deleting present FileBuffer in PrepareFileBuffer()." << endl;
     707    delete(FileBuffer);
     708  }
     709  FileBuffer = new ConfigFileBuffer(filename);
     710
    717711  FileBuffer->InitMapping();
    718 
    719   /* Oeffne Hauptparameterdatei */
    720   int di;
    721   double BoxLength[9];
    722   string zeile;
    723   string dummy;
     712};
     713
     714/** Loads a molecule from a ConfigFileBuffer.
     715 * \param *mol molecule to load
     716 * \param *FileBuffer ConfigFileBuffer to use
     717 * \param *periode periodentafel for finding elements
     718 * \param FastParsing whether to parse trajectories or not
     719 */
     720void LoadMolecule(molecule *&mol, struct ConfigFileBuffer *&FileBuffer, periodentafel *periode, bool FastParsing)
     721{
     722  int MaxTypes = 0;
    724723  element *elementhash[MAX_ELEMENTS];
    725724  char name[MAX_ELEMENTS];
    726725  char keyword[MAX_ELEMENTS];
    727   int Z, No[MAX_ELEMENTS];
     726  int Z = -1;
     727  int No[MAX_ELEMENTS];
    728728  int verbose = 0;
    729729  double value[3];
    730  
    731   InitThermostats(FileBuffer);
    732  
    733   /* Namen einlesen */
    734 
    735   ParseForParameter(verbose,FileBuffer, "mainname", 0, 1, 1, string_type, (config::mainname), 1, critical);
    736   ParseForParameter(verbose,FileBuffer, "defaultpath", 0, 1, 1, string_type, (config::defaultpath), 1, critical);
    737   ParseForParameter(verbose,FileBuffer, "pseudopotpath", 0, 1, 1, string_type, (config::pseudopotpath), 1, critical);
    738   ParseForParameter(verbose,FileBuffer,"ProcPEGamma", 0, 1, 1, int_type, &(config::ProcPEGamma), 1, critical);
    739   ParseForParameter(verbose,FileBuffer,"ProcPEPsi", 0, 1, 1, int_type, &(config::ProcPEPsi), 1, critical);
    740 
    741   if (!ParseForParameter(verbose,FileBuffer,"Seed", 0, 1, 1, int_type, &(config::Seed), 1, optional))
    742     config::Seed = 1;
    743 
    744   if(!ParseForParameter(verbose,FileBuffer,"DoOutOrbitals", 0, 1, 1, int_type, &(config::DoOutOrbitals), 1, optional)) {
    745     config::DoOutOrbitals = 0;
    746   } else {
    747     if (config::DoOutOrbitals < 0) config::DoOutOrbitals = 0;
    748     if (config::DoOutOrbitals > 1) config::DoOutOrbitals = 1;
    749   }
    750   ParseForParameter(verbose,FileBuffer,"DoOutVis", 0, 1, 1, int_type, &(config::DoOutVis), 1, critical);
    751   if (config::DoOutVis < 0) config::DoOutVis = 0;
    752   if (config::DoOutVis > 1) config::DoOutVis = 1;
    753   if (!ParseForParameter(verbose,FileBuffer,"VectorPlane", 0, 1, 1, int_type, &(config::VectorPlane), 1, optional))
    754     config::VectorPlane = -1;
    755   if (!ParseForParameter(verbose,FileBuffer,"VectorCut", 0, 1, 1, double_type, &(config::VectorCut), 1, optional))
    756     config::VectorCut = 0.;
    757   ParseForParameter(verbose,FileBuffer,"DoOutMes", 0, 1, 1, int_type, &(config::DoOutMes), 1, critical);
    758   if (config::DoOutMes < 0) config::DoOutMes = 0;
    759   if (config::DoOutMes > 1) config::DoOutMes = 1;
    760   if (!ParseForParameter(verbose,FileBuffer,"DoOutCurr", 0, 1, 1, int_type, &(config::DoOutCurrent), 1, optional))
    761     config::DoOutCurrent = 0;
    762   if (config::DoOutCurrent < 0) config::DoOutCurrent = 0;
    763   if (config::DoOutCurrent > 1) config::DoOutCurrent = 1;
    764   ParseForParameter(verbose,FileBuffer,"AddGramSch", 0, 1, 1, int_type, &(config::UseAddGramSch), 1, critical);
    765   if (config::UseAddGramSch < 0) config::UseAddGramSch = 0;
    766   if (config::UseAddGramSch > 2) config::UseAddGramSch = 2;
    767   if(!ParseForParameter(verbose,FileBuffer,"DoWannier", 0, 1, 1, int_type, &(config::DoWannier), 1, optional)) {
    768     config::DoWannier = 0;
    769   } else {
    770     if (config::DoWannier < 0) config::DoWannier = 0;
    771     if (config::DoWannier > 1) config::DoWannier = 1;
    772   }
    773   if(!ParseForParameter(verbose,FileBuffer,"CommonWannier", 0, 1, 1, int_type, &(config::CommonWannier), 1, optional)) {
    774     config::CommonWannier = 0;
    775   } else {
    776     if (config::CommonWannier < 0) config::CommonWannier = 0;
    777     if (config::CommonWannier > 4) config::CommonWannier = 4;
    778   }
    779   if(!ParseForParameter(verbose,FileBuffer,"SawtoothStart", 0, 1, 1, double_type, &(config::SawtoothStart), 1, optional)) {
    780     config::SawtoothStart = 0.01;
    781   } else {
    782     if (config::SawtoothStart < 0.) config::SawtoothStart = 0.;
    783     if (config::SawtoothStart > 1.) config::SawtoothStart = 1.;
    784   }
    785  
    786   if (ParseForParameter(verbose,FileBuffer,"DoConstrainedMD", 0, 1, 1, int_type, &(config::DoConstrainedMD), 1, optional))
    787     if (config::DoConstrainedMD < 0)
    788       config::DoConstrainedMD = 0;
    789   ParseForParameter(verbose,FileBuffer,"MaxOuterStep", 0, 1, 1, int_type, &(config::MaxOuterStep), 1, critical);
    790   if (!ParseForParameter(verbose,FileBuffer,"Deltat", 0, 1, 1, double_type, &(config::Deltat), 1, optional))
    791     config::Deltat = 1;
    792   ParseForParameter(verbose,FileBuffer,"OutVisStep", 0, 1, 1, int_type, &(config::OutVisStep), 1, optional);
    793   ParseForParameter(verbose,FileBuffer,"OutSrcStep", 0, 1, 1, int_type, &(config::OutSrcStep), 1, optional);
    794   ParseForParameter(verbose,FileBuffer,"TargetTemp", 0, 1, 1, double_type, &(config::TargetTemp), 1, optional);
    795   //ParseForParameter(verbose,FileBuffer,"Thermostat", 0, 1, 1, int_type, &(config::ScaleTempStep), 1, optional);
    796   if (!ParseForParameter(verbose,FileBuffer,"EpsWannier", 0, 1, 1, double_type, &(config::EpsWannier), 1, optional))
    797     config::EpsWannier = 1e-8;
    798 
    799   // stop conditions
    800   //if (config::MaxOuterStep <= 0) config::MaxOuterStep = 1;
    801   ParseForParameter(verbose,FileBuffer,"MaxPsiStep", 0, 1, 1, int_type, &(config::MaxPsiStep), 1, critical);
    802   if (config::MaxPsiStep <= 0) config::MaxPsiStep = 3;
    803 
    804   ParseForParameter(verbose,FileBuffer,"MaxMinStep", 0, 1, 1, int_type, &(config::MaxMinStep), 1, critical);
    805   ParseForParameter(verbose,FileBuffer,"RelEpsTotalE", 0, 1, 1, double_type, &(config::RelEpsTotalEnergy), 1, critical);
    806   ParseForParameter(verbose,FileBuffer,"RelEpsKineticE", 0, 1, 1, double_type, &(config::RelEpsKineticEnergy), 1, critical);
    807   ParseForParameter(verbose,FileBuffer,"MaxMinStopStep", 0, 1, 1, int_type, &(config::MaxMinStopStep), 1, critical);
    808   ParseForParameter(verbose,FileBuffer,"MaxMinGapStopStep", 0, 1, 1, int_type, &(config::MaxMinGapStopStep), 1, critical);
    809   if (config::MaxMinStep <= 0) config::MaxMinStep = config::MaxPsiStep;
    810   if (config::MaxMinStopStep < 1) config::MaxMinStopStep = 1;
    811   if (config::MaxMinGapStopStep < 1) config::MaxMinGapStopStep = 1;
    812 
    813   ParseForParameter(verbose,FileBuffer,"MaxInitMinStep", 0, 1, 1, int_type, &(config::MaxInitMinStep), 1, critical);
    814   ParseForParameter(verbose,FileBuffer,"InitRelEpsTotalE", 0, 1, 1, double_type, &(config::InitRelEpsTotalEnergy), 1, critical);
    815   ParseForParameter(verbose,FileBuffer,"InitRelEpsKineticE", 0, 1, 1, double_type, &(config::InitRelEpsKineticEnergy), 1, critical);
    816   ParseForParameter(verbose,FileBuffer,"InitMaxMinStopStep", 0, 1, 1, int_type, &(config::InitMaxMinStopStep), 1, critical);
    817   ParseForParameter(verbose,FileBuffer,"InitMaxMinGapStopStep", 0, 1, 1, int_type, &(config::InitMaxMinGapStopStep), 1, critical);
    818   if (config::MaxInitMinStep <= 0) config::MaxInitMinStep = config::MaxPsiStep;
    819   if (config::InitMaxMinStopStep < 1) config::InitMaxMinStopStep = 1;
    820   if (config::InitMaxMinGapStopStep < 1) config::InitMaxMinGapStopStep = 1;
    821 
    822   // Unit cell and magnetic field
    823   ParseForParameter(verbose,FileBuffer, "BoxLength", 0, 3, 3, lower_trigrid, BoxLength, 1, critical); /* Lattice->RealBasis */
    824   mol->cell_size[0] = BoxLength[0];
    825   mol->cell_size[1] = BoxLength[3];
    826   mol->cell_size[2] = BoxLength[4];
    827   mol->cell_size[3] = BoxLength[6];
    828   mol->cell_size[4] = BoxLength[7];
    829   mol->cell_size[5] = BoxLength[8];
    830   //if (1) fprintf(stderr,"\n");
    831 
    832   ParseForParameter(verbose,FileBuffer,"DoPerturbation", 0, 1, 1, int_type, &(config::DoPerturbation), 1, optional);
    833   ParseForParameter(verbose,FileBuffer,"DoOutNICS", 0, 1, 1, int_type, &(config::DoOutNICS), 1, optional);
    834   if (!ParseForParameter(verbose,FileBuffer,"DoFullCurrent", 0, 1, 1, int_type, &(config::DoFullCurrent), 1, optional))
    835     config::DoFullCurrent = 0;
    836   if (config::DoFullCurrent < 0) config::DoFullCurrent = 0;
    837   if (config::DoFullCurrent > 2) config::DoFullCurrent = 2;
    838   if (config::DoOutNICS < 0) config::DoOutNICS = 0;
    839   if (config::DoOutNICS > 2) config::DoOutNICS = 2;
    840   if (config::DoPerturbation == 0) {
    841     config::DoFullCurrent = 0;
    842     config::DoOutNICS = 0;
    843   }
    844 
    845   ParseForParameter(verbose,FileBuffer,"ECut", 0, 1, 1, double_type, &(config::ECut), 1, critical);
    846   ParseForParameter(verbose,FileBuffer,"MaxLevel", 0, 1, 1, int_type, &(config::MaxLevel), 1, critical);
    847   ParseForParameter(verbose,FileBuffer,"Level0Factor", 0, 1, 1, int_type, &(config::Lev0Factor), 1, critical);
    848   if (config::Lev0Factor < 2) {
    849     config::Lev0Factor = 2;
    850   }
    851   ParseForParameter(verbose,FileBuffer,"RiemannTensor", 0, 1, 1, int_type, &di, 1, critical);
    852   if (di >= 0 && di < 2) {
    853     config::RiemannTensor = di;
    854   } else {
    855     fprintf(stderr, "0 <= RiemanTensor < 2: 0 UseNotRT, 1 UseRT");
    856     exit(1);
    857   }
    858   switch (config::RiemannTensor) {
    859     case 0: //UseNoRT
    860       if (config::MaxLevel < 2) {
    861         config::MaxLevel = 2;
    862       }
    863       config::LevRFactor = 2;
    864       config::RTActualUse = 0;
    865       break;
    866     case 1: // UseRT
    867       if (config::MaxLevel < 3) {
    868         config::MaxLevel = 3;
    869       }
    870       ParseForParameter(verbose,FileBuffer,"RiemannLevel", 0, 1, 1, int_type, &(config::RiemannLevel), 1, critical);
    871       if (config::RiemannLevel < 2) {
    872         config::RiemannLevel = 2;
    873       }
    874       if (config::RiemannLevel > config::MaxLevel-1) {
    875         config::RiemannLevel = config::MaxLevel-1;
    876       }
    877       ParseForParameter(verbose,FileBuffer,"LevRFactor", 0, 1, 1, int_type, &(config::LevRFactor), 1, critical);
    878       if (config::LevRFactor < 2) {
    879         config::LevRFactor = 2;
    880       }
    881       config::Lev0Factor = 2;
    882       config::RTActualUse = 2;
    883       break;
    884   }
    885   ParseForParameter(verbose,FileBuffer,"PsiType", 0, 1, 1, int_type, &di, 1, critical);
    886   if (di >= 0 && di < 2) {
    887     config::PsiType = di;
    888   } else {
    889     fprintf(stderr, "0 <= PsiType < 2: 0 UseSpinDouble, 1 UseSpinUpDown");
    890     exit(1);
    891   }
    892   switch (config::PsiType) {
    893   case 0: // SpinDouble
    894     ParseForParameter(verbose,FileBuffer,"MaxPsiDouble", 0, 1, 1, int_type, &(config::MaxPsiDouble), 1, critical);
    895     ParseForParameter(verbose,FileBuffer,"AddPsis", 0, 1, 1, int_type, &(config::AddPsis), 1, optional);
    896     break;
    897   case 1: // SpinUpDown
    898     if (config::ProcPEGamma % 2) config::ProcPEGamma*=2;
    899     ParseForParameter(verbose,FileBuffer,"PsiMaxNoUp", 0, 1, 1, int_type, &(config::PsiMaxNoUp), 1, critical);
    900     ParseForParameter(verbose,FileBuffer,"PsiMaxNoDown", 0, 1, 1, int_type, &(config::PsiMaxNoDown), 1, critical);
    901     ParseForParameter(verbose,FileBuffer,"AddPsis", 0, 1, 1, int_type, &(config::AddPsis), 1, optional);
    902     break;
    903   }
    904 
    905   // IonsInitRead
    906 
    907   ParseForParameter(verbose,FileBuffer,"RCut", 0, 1, 1, double_type, &(config::RCut), 1, critical);
    908   ParseForParameter(verbose,FileBuffer,"IsAngstroem", 0, 1, 1, int_type, &(config::IsAngstroem), 1, critical);
    909   ParseForParameter(verbose,FileBuffer,"MaxTypes", 0, 1, 1, int_type, &(config::MaxTypes), 1, critical);
    910   if (!ParseForParameter(verbose,FileBuffer,"RelativeCoord", 0, 1, 1, int_type, &(config::RelativeCoord) , 1, optional))
    911     config::RelativeCoord = 0;
    912   if (!ParseForParameter(verbose,FileBuffer,"StructOpt", 0, 1, 1, int_type, &(config::StructOpt), 1, optional))
    913     config::StructOpt = 0;
     730
     731  if (mol == NULL) {
     732    cerr << "Molecule is not allocated in LoadMolecule(), exit.";
     733    performCriticalExit();
     734  }
     735
     736  ParseForParameter(verbose,FileBuffer,"MaxTypes", 0, 1, 1, int_type, &(MaxTypes), 1, critical);
    914737  if (MaxTypes == 0) {
    915738    cerr << "There are no atoms according to MaxTypes in this config file." << endl;
    … …  
    918741    cout << Verbose(0) << "Prescanning ions per type: " << endl;
    919742    int NoAtoms = 0;
    920     for (int i=0; i < config::MaxTypes; i++) {
     743    for (int i=0; i < MaxTypes; i++) {
    921744      sprintf(name,"Ion_Type%i",i+1);
    922745      ParseForParameter(verbose,FileBuffer, (const char*)name, 0, 1, 1, int_type, &No[i], 1, critical);
    … …  
    929752
    930753    // sort the lines via the LineMapping
    931     sprintf(name,"Ion_Type%i",config::MaxTypes);
     754    sprintf(name,"Ion_Type%i",MaxTypes);
    932755    if (!ParseForParameter(verbose,FileBuffer, (const char*)name, 1, 1, 1, int_type, &value[0], 1, critical)) {
    933756      cerr << "There are no atoms in the config file!" << endl;
    … …  
    941764    //}
    942765
    943     map<int, atom *> AtomList[config::MaxTypes];
     766    map<int, atom *> AtomList[MaxTypes];
    944767    map<int, atom *> LinearList;
    945768    atom *neues = NULL;
    … …  
    949772      while (status) {
    950773        cout << "Currently parsing MD step " << repetition << "." << endl;
    951         for (int i=0; i < config::MaxTypes; i++) {
     774        for (int i=0; i < MaxTypes; i++) {
    952775          sprintf(name,"Ion_Type%i",i+1);
    953776          for(int j=0;j<No[i];j++) {
    … …  
    1028851      cout << "I found " << repetition << " times the keyword Ion_Type1_1." << endl;
    1029852      // parse in molecule coordinates
    1030       for (int i=0; i < config::MaxTypes; i++) {
     853      for (int i=0; i < MaxTypes; i++) {
    1031854        sprintf(name,"Ion_Type%i",i+1);
    1032855        for(int j=0;j<No[i];j++) {
    … …  
    1061884    }
    1062885  }
     886};
     887
     888
     889/** Initializes config file structure by loading elements from a give file.
     890 * \param *file input file stream being the opened config file
     891 * \param *periode pointer to a periodentafel class with all elements
     892 * \param *mol pointer to molecule containing all atoms of the molecule
     893 */
     894void config::Load(char *filename, periodentafel *periode, molecule *mol)
     895{
     896  ifstream *file = new ifstream(filename);
     897  if (file == NULL) {
     898    cerr << "ERROR: config file " << filename << " missing!" << endl;
     899    return;
     900  }
     901  file->close();
     902  delete(file);
     903  RetrieveConfigPathAndName(filename);
     904
     905  // ParseParameterFile
     906  struct ConfigFileBuffer *FileBuffer = NULL;
     907  PrepareFileBuffer(filename,FileBuffer);
     908
     909  /* Oeffne Hauptparameterdatei */
     910  int di;
     911  double BoxLength[9];
     912  string zeile;
     913  string dummy;
     914  int verbose = 0;
     915 
     916  InitThermostats(FileBuffer);
     917 
     918  /* Namen einlesen */
     919
     920  ParseForParameter(verbose,FileBuffer, "mainname", 0, 1, 1, string_type, (config::mainname), 1, critical);
     921  ParseForParameter(verbose,FileBuffer, "defaultpath", 0, 1, 1, string_type, (config::defaultpath), 1, critical);
     922  ParseForParameter(verbose,FileBuffer, "pseudopotpath", 0, 1, 1, string_type, (config::pseudopotpath), 1, critical);
     923  ParseForParameter(verbose,FileBuffer,"ProcPEGamma", 0, 1, 1, int_type, &(config::ProcPEGamma), 1, critical);
     924  ParseForParameter(verbose,FileBuffer,"ProcPEPsi", 0, 1, 1, int_type, &(config::ProcPEPsi), 1, critical);
     925
     926  if (!ParseForParameter(verbose,FileBuffer,"Seed", 0, 1, 1, int_type, &(config::Seed), 1, optional))
     927    config::Seed = 1;
     928
     929  if(!ParseForParameter(verbose,FileBuffer,"DoOutOrbitals", 0, 1, 1, int_type, &(config::DoOutOrbitals), 1, optional)) {
     930    config::DoOutOrbitals = 0;
     931  } else {
     932    if (config::DoOutOrbitals < 0) config::DoOutOrbitals = 0;
     933    if (config::DoOutOrbitals > 1) config::DoOutOrbitals = 1;
     934  }
     935  ParseForParameter(verbose,FileBuffer,"DoOutVis", 0, 1, 1, int_type, &(config::DoOutVis), 1, critical);
     936  if (config::DoOutVis < 0) config::DoOutVis = 0;
     937  if (config::DoOutVis > 1) config::DoOutVis = 1;
     938  if (!ParseForParameter(verbose,FileBuffer,"VectorPlane", 0, 1, 1, int_type, &(config::VectorPlane), 1, optional))
     939    config::VectorPlane = -1;
     940  if (!ParseForParameter(verbose,FileBuffer,"VectorCut", 0, 1, 1, double_type, &(config::VectorCut), 1, optional))
     941    config::VectorCut = 0.;
     942  ParseForParameter(verbose,FileBuffer,"DoOutMes", 0, 1, 1, int_type, &(config::DoOutMes), 1, critical);
     943  if (config::DoOutMes < 0) config::DoOutMes = 0;
     944  if (config::DoOutMes > 1) config::DoOutMes = 1;
     945  if (!ParseForParameter(verbose,FileBuffer,"DoOutCurr", 0, 1, 1, int_type, &(config::DoOutCurrent), 1, optional))
     946    config::DoOutCurrent = 0;
     947  if (config::DoOutCurrent < 0) config::DoOutCurrent = 0;
     948  if (config::DoOutCurrent > 1) config::DoOutCurrent = 1;
     949  ParseForParameter(verbose,FileBuffer,"AddGramSch", 0, 1, 1, int_type, &(config::UseAddGramSch), 1, critical);
     950  if (config::UseAddGramSch < 0) config::UseAddGramSch = 0;
     951  if (config::UseAddGramSch > 2) config::UseAddGramSch = 2;
     952  if(!ParseForParameter(verbose,FileBuffer,"DoWannier", 0, 1, 1, int_type, &(config::DoWannier), 1, optional)) {
     953    config::DoWannier = 0;
     954  } else {
     955    if (config::DoWannier < 0) config::DoWannier = 0;
     956    if (config::DoWannier > 1) config::DoWannier = 1;
     957  }
     958  if(!ParseForParameter(verbose,FileBuffer,"CommonWannier", 0, 1, 1, int_type, &(config::CommonWannier), 1, optional)) {
     959    config::CommonWannier = 0;
     960  } else {
     961    if (config::CommonWannier < 0) config::CommonWannier = 0;
     962    if (config::CommonWannier > 4) config::CommonWannier = 4;
     963  }
     964  if(!ParseForParameter(verbose,FileBuffer,"SawtoothStart", 0, 1, 1, double_type, &(config::SawtoothStart), 1, optional)) {
     965    config::SawtoothStart = 0.01;
     966  } else {
     967    if (config::SawtoothStart < 0.) config::SawtoothStart = 0.;
     968    if (config::SawtoothStart > 1.) config::SawtoothStart = 1.;
     969  }
     970 
     971  if (ParseForParameter(verbose,FileBuffer,"DoConstrainedMD", 0, 1, 1, int_type, &(config::DoConstrainedMD), 1, optional))
     972    if (config::DoConstrainedMD < 0)
     973      config::DoConstrainedMD = 0;
     974  ParseForParameter(verbose,FileBuffer,"MaxOuterStep", 0, 1, 1, int_type, &(config::MaxOuterStep), 1, critical);
     975  if (!ParseForParameter(verbose,FileBuffer,"Deltat", 0, 1, 1, double_type, &(config::Deltat), 1, optional))
     976    config::Deltat = 1;
     977  ParseForParameter(verbose,FileBuffer,"OutVisStep", 0, 1, 1, int_type, &(config::OutVisStep), 1, optional);
     978  ParseForParameter(verbose,FileBuffer,"OutSrcStep", 0, 1, 1, int_type, &(config::OutSrcStep), 1, optional);
     979  ParseForParameter(verbose,FileBuffer,"TargetTemp", 0, 1, 1, double_type, &(config::TargetTemp), 1, optional);
     980  //ParseForParameter(verbose,FileBuffer,"Thermostat", 0, 1, 1, int_type, &(config::ScaleTempStep), 1, optional);
     981  if (!ParseForParameter(verbose,FileBuffer,"EpsWannier", 0, 1, 1, double_type, &(config::EpsWannier), 1, optional))
     982    config::EpsWannier = 1e-8;
     983
     984  // stop conditions
     985  //if (config::MaxOuterStep <= 0) config::MaxOuterStep = 1;
     986  ParseForParameter(verbose,FileBuffer,"MaxPsiStep", 0, 1, 1, int_type, &(config::MaxPsiStep), 1, critical);
     987  if (config::MaxPsiStep <= 0) config::MaxPsiStep = 3;
     988
     989  ParseForParameter(verbose,FileBuffer,"MaxMinStep", 0, 1, 1, int_type, &(config::MaxMinStep), 1, critical);
     990  ParseForParameter(verbose,FileBuffer,"RelEpsTotalE", 0, 1, 1, double_type, &(config::RelEpsTotalEnergy), 1, critical);
     991  ParseForParameter(verbose,FileBuffer,"RelEpsKineticE", 0, 1, 1, double_type, &(config::RelEpsKineticEnergy), 1, critical);
     992  ParseForParameter(verbose,FileBuffer,"MaxMinStopStep", 0, 1, 1, int_type, &(config::MaxMinStopStep), 1, critical);
     993  ParseForParameter(verbose,FileBuffer,"MaxMinGapStopStep", 0, 1, 1, int_type, &(config::MaxMinGapStopStep), 1, critical);
     994  if (config::MaxMinStep <= 0) config::MaxMinStep = config::MaxPsiStep;
     995  if (config::MaxMinStopStep < 1) config::MaxMinStopStep = 1;
     996  if (config::MaxMinGapStopStep < 1) config::MaxMinGapStopStep = 1;
     997
     998  ParseForParameter(verbose,FileBuffer,"MaxInitMinStep", 0, 1, 1, int_type, &(config::MaxInitMinStep), 1, critical);
     999  ParseForParameter(verbose,FileBuffer,"InitRelEpsTotalE", 0, 1, 1, double_type, &(config::InitRelEpsTotalEnergy), 1, critical);
     1000  ParseForParameter(verbose,FileBuffer,"InitRelEpsKineticE", 0, 1, 1, double_type, &(config::InitRelEpsKineticEnergy), 1, critical);
     1001  ParseForParameter(verbose,FileBuffer,"InitMaxMinStopStep", 0, 1, 1, int_type, &(config::InitMaxMinStopStep), 1, critical);
     1002  ParseForParameter(verbose,FileBuffer,"InitMaxMinGapStopStep", 0, 1, 1, int_type, &(config::InitMaxMinGapStopStep), 1, critical);
     1003  if (config::MaxInitMinStep <= 0) config::MaxInitMinStep = config::MaxPsiStep;
     1004  if (config::InitMaxMinStopStep < 1) config::InitMaxMinStopStep = 1;
     1005  if (config::InitMaxMinGapStopStep < 1) config::InitMaxMinGapStopStep = 1;
     1006
     1007  // Unit cell and magnetic field
     1008  ParseForParameter(verbose,FileBuffer, "BoxLength", 0, 3, 3, lower_trigrid, BoxLength, 1, critical); /* Lattice->RealBasis */
     1009  mol->cell_size[0] = BoxLength[0];
     1010  mol->cell_size[1] = BoxLength[3];
     1011  mol->cell_size[2] = BoxLength[4];
     1012  mol->cell_size[3] = BoxLength[6];
     1013  mol->cell_size[4] = BoxLength[7];
     1014  mol->cell_size[5] = BoxLength[8];
     1015  //if (1) fprintf(stderr,"\n");
     1016
     1017  ParseForParameter(verbose,FileBuffer,"DoPerturbation", 0, 1, 1, int_type, &(config::DoPerturbation), 1, optional);
     1018  ParseForParameter(verbose,FileBuffer,"DoOutNICS", 0, 1, 1, int_type, &(config::DoOutNICS), 1, optional);
     1019  if (!ParseForParameter(verbose,FileBuffer,"DoFullCurrent", 0, 1, 1, int_type, &(config::DoFullCurrent), 1, optional))
     1020    config::DoFullCurrent = 0;
     1021  if (config::DoFullCurrent < 0) config::DoFullCurrent = 0;
     1022  if (config::DoFullCurrent > 2) config::DoFullCurrent = 2;
     1023  if (config::DoOutNICS < 0) config::DoOutNICS = 0;
     1024  if (config::DoOutNICS > 2) config::DoOutNICS = 2;
     1025  if (config::DoPerturbation == 0) {
     1026    config::DoFullCurrent = 0;
     1027    config::DoOutNICS = 0;
     1028  }
     1029
     1030  ParseForParameter(verbose,FileBuffer,"ECut", 0, 1, 1, double_type, &(config::ECut), 1, critical);
     1031  ParseForParameter(verbose,FileBuffer,"MaxLevel", 0, 1, 1, int_type, &(config::MaxLevel), 1, critical);
     1032  ParseForParameter(verbose,FileBuffer,"Level0Factor", 0, 1, 1, int_type, &(config::Lev0Factor), 1, critical);
     1033  if (config::Lev0Factor < 2) {
     1034    config::Lev0Factor = 2;
     1035  }
     1036  ParseForParameter(verbose,FileBuffer,"RiemannTensor", 0, 1, 1, int_type, &di, 1, critical);
     1037  if (di >= 0 && di < 2) {
     1038    config::RiemannTensor = di;
     1039  } else {
     1040    fprintf(stderr, "0 <= RiemanTensor < 2: 0 UseNotRT, 1 UseRT");
     1041    exit(1);
     1042  }
     1043  switch (config::RiemannTensor) {
     1044    case 0: //UseNoRT
     1045      if (config::MaxLevel < 2) {
     1046        config::MaxLevel = 2;
     1047      }
     1048      config::LevRFactor = 2;
     1049      config::RTActualUse = 0;
     1050      break;
     1051    case 1: // UseRT
     1052      if (config::MaxLevel < 3) {
     1053        config::MaxLevel = 3;
     1054      }
     1055      ParseForParameter(verbose,FileBuffer,"RiemannLevel", 0, 1, 1, int_type, &(config::RiemannLevel), 1, critical);
     1056      if (config::RiemannLevel < 2) {
     1057        config::RiemannLevel = 2;
     1058      }
     1059      if (config::RiemannLevel > config::MaxLevel-1) {
     1060        config::RiemannLevel = config::MaxLevel-1;
     1061      }
     1062      ParseForParameter(verbose,FileBuffer,"LevRFactor", 0, 1, 1, int_type, &(config::LevRFactor), 1, critical);
     1063      if (config::LevRFactor < 2) {
     1064        config::LevRFactor = 2;
     1065      }
     1066      config::Lev0Factor = 2;
     1067      config::RTActualUse = 2;
     1068      break;
     1069  }
     1070  ParseForParameter(verbose,FileBuffer,"PsiType", 0, 1, 1, int_type, &di, 1, critical);
     1071  if (di >= 0 && di < 2) {
     1072    config::PsiType = di;
     1073  } else {
     1074    fprintf(stderr, "0 <= PsiType < 2: 0 UseSpinDouble, 1 UseSpinUpDown");
     1075    exit(1);
     1076  }
     1077  switch (config::PsiType) {
     1078  case 0: // SpinDouble
     1079    ParseForParameter(verbose,FileBuffer,"MaxPsiDouble", 0, 1, 1, int_type, &(config::MaxPsiDouble), 1, critical);
     1080    ParseForParameter(verbose,FileBuffer,"AddPsis", 0, 1, 1, int_type, &(config::AddPsis), 1, optional);
     1081    break;
     1082  case 1: // SpinUpDown
     1083    if (config::ProcPEGamma % 2) config::ProcPEGamma*=2;
     1084    ParseForParameter(verbose,FileBuffer,"PsiMaxNoUp", 0, 1, 1, int_type, &(config::PsiMaxNoUp), 1, critical);
     1085    ParseForParameter(verbose,FileBuffer,"PsiMaxNoDown", 0, 1, 1, int_type, &(config::PsiMaxNoDown), 1, critical);
     1086    ParseForParameter(verbose,FileBuffer,"AddPsis", 0, 1, 1, int_type, &(config::AddPsis), 1, optional);
     1087    break;
     1088  }
     1089
     1090  // IonsInitRead
     1091
     1092  ParseForParameter(verbose,FileBuffer,"RCut", 0, 1, 1, double_type, &(config::RCut), 1, critical);
     1093  ParseForParameter(verbose,FileBuffer,"IsAngstroem", 0, 1, 1, int_type, &(config::IsAngstroem), 1, critical);
     1094  ParseForParameter(verbose,FileBuffer,"MaxTypes", 0, 1, 1, int_type, &(MaxTypes), 1, critical);
     1095  if (!ParseForParameter(verbose,FileBuffer,"RelativeCoord", 0, 1, 1, int_type, &(config::RelativeCoord) , 1, optional))
     1096    config::RelativeCoord = 0;
     1097  if (!ParseForParameter(verbose,FileBuffer,"StructOpt", 0, 1, 1, int_type, &(config::StructOpt), 1, optional))
     1098    config::StructOpt = 0;
     1099
     1100  LoadMolecule(mol, FileBuffer, periode, FastParsing);
     1101
    10631102  delete(FileBuffer);
    10641103};
    … …  
    15361575 * \note Routine is taken from the pcp project and hack-a-slack adapted to C++
    15371576 */
    1538 int 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) {
     1577int ParseForParameter(int verbose, ifstream *file, const char *name, int sequential, int const xth, int const yth, int type, void *value, int repetition, int critical) {
    15391578  int i,j;  // loop variables
    15401579  int length = 0, maxlength = -1;
    … …  
    17741813 * \note Routine is taken from the pcp project and hack-a-slack adapted to C++
    17751814 */
    1776 int config::ParseForParameter(int verbose, struct ConfigFileBuffer *FileBuffer, const char *name, int sequential, int const xth, int const yth, int type, void *value, int repetition, int critical) {
     1815int ParseForParameter(int verbose, struct ConfigFileBuffer *FileBuffer, const char *name, int sequential, int const xth, int const yth, int type, void *value, int repetition, int critical) {
    17771816  int i,j;  // loop variables
    17781817  int length = 0, maxlength = -1;

  • src/config.hpp

    rb1f254 r3a9fe9  
    126126
    127127
    128   int ParseForParameter(int verbose, ifstream *file, const char *name, int sequential, int const xth, int const yth, int type, void *value, int repetition, int critical);
    129   int ParseForParameter(int verbose, struct ConfigFileBuffer *FileBuffer, const char *name, int sequential, int const xth, int const yth, int type, void *value, int repetition, int critical);
    130 
    131128  public:
    132129  config();
    … …  
    146143};
    147144
     145int ParseForParameter(int verbose, ifstream *file, const char *name, int sequential, int const xth, int const yth, int type, void *value, int repetition, int critical);
     146int ParseForParameter(int verbose, struct ConfigFileBuffer *FileBuffer, const char *name, int sequential, int const xth, int const yth, int type, void *value, int repetition, int critical);
     147void LoadMolecule(molecule *&mol, struct ConfigFileBuffer *&FileBuffer, periodentafel *periode, bool FastParsing);
     148void PrepareFileBuffer(char *filename, struct ConfigFileBuffer *&FileBuffer);
     149
    148150#endif /* CONFIG_HPP_ */
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