Action_Thermostats
Add_AtomRandomPerturbation
Add_RotateAroundBondAction
Add_SelectAtomByNameAction
Adding_Graph_to_ChangeBondActions
Adding_MD_integration_tests
Adding_StructOpt_integration_tests
AutomationFragmentation_failures
Candidate_v1.6.0
Candidate_v1.6.1
ChangeBugEmailaddress
ChangingTestPorts
ChemicalSpaceEvaluator
Combining_Subpackages
Debian_Package_split
Debian_package_split_molecuildergui_only
Disabling_MemDebug
Docu_Python_wait
EmpiricalPotential_contain_HomologyGraph_documentation
Enable_parallel_make_install
Enhance_userguide
Enhanced_StructuralOptimization
Enhanced_StructuralOptimization_continued
Example_ManyWaysToTranslateAtom
Exclude_Hydrogens_annealWithBondGraph
FitPartialCharges_GlobalError
Fix_ChronosMutex
Fix_StatusMsg
Fix_StepWorldTime_single_argument
Fix_Verbose_Codepatterns
ForceAnnealing_goodresults
ForceAnnealing_oldresults
ForceAnnealing_tocheck
ForceAnnealing_with_BondGraph
ForceAnnealing_with_BondGraph_continued
ForceAnnealing_with_BondGraph_continued_betteresults
ForceAnnealing_with_BondGraph_contraction-expansion
GeometryObjects
Gui_displays_atomic_force_velocity
IndependentFragmentGrids_IntegrationTest
JobMarket_RobustOnKillsSegFaults
JobMarket_StableWorkerPool
JobMarket_unresolvable_hostname_fix
ODR_violation_mpqc_open
PartialCharges_OrthogonalSummation
PythonUI_with_named_parameters
QtGui_reactivate_TimeChanged_changes
Recreated_GuiChecks
RotateToPrincipalAxisSystem_UndoRedo
StoppableMakroAction
Subpackage_levmar
Subpackage_vmg
ThirdParty_MPQC_rebuilt_buildsystem
TremoloParser_IncreasedPrecision
TremoloParser_MultipleTimesteps
Ubuntu_1604_changes
stable
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1 | /*!
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2 | ** \file done.cc
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3 | ** \ingroup (PSIO)
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4 | */
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5 |
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6 | #include <stdlib.h>
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7 | #include <util/psi3/libpsio/psio.h>
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8 |
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9 | #ifdef PSIO_STATS
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10 | #include <time.h>
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11 | #endif
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12 |
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13 | namespace psi3 {
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14 | namespace libpsio {
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15 |
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16 | /*!
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17 | ** \ingroup (PSIO)
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18 | **
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19 | ** PSIO_DONE(): Frees global data used by the I/O routines.
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20 | **
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21 | ** No arguments.
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22 | */
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23 |
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24 | int psio_done(void)
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25 | {
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26 | #ifdef PSIO_STATS
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27 | int i;
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28 | ULI total_read=0, total_write=0;
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29 | FILE *io_out;
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30 | time_t my_time;
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31 | my_time = time(NULL);
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32 | io_out = fopen("psio.dat", "a+");
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33 | fprintf(io_out, "\nLIBPSIO Read/Write Statistics\n\n");
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34 | fprintf(io_out, "Run at: %s\n", ctime(&my_time));
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35 | fprintf(io_out, "Unit Read(kB) Write(kB)\n");
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36 | fprintf(io_out, "-------------------------------\n");
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37 | for(i=0; i < PSIO_MAXUNIT; i++) {
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38 | total_read += psio_readlen[i];
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39 | total_write += psio_writlen[i];
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40 |
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41 | if(psio_readlen[i] || psio_writlen[i])
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42 | fprintf(io_out, "%3d %10.1f %10.1f\n",i,
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43 | ((double) psio_readlen[i])/((double) 1024),
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44 | ((double) psio_writlen[i])/((double) 1024));
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45 | }
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46 | fprintf(io_out, "-------------------------------\n");
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47 | fprintf(io_out, "Total %10.1f %10.1f\n",
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48 | ((double) total_read)/((double) 1024),
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49 | ((double) total_write)/((double) 1024));
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50 | fclose(io_out);
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51 | free(psio_readlen);
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52 | free(psio_writlen);
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53 | #endif
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54 |
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55 | free(psio_unit);
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56 |
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57 | _psi3_libpsio_state_ = 0;
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58 |
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59 | return(0);
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60 | }
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61 |
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62 | }
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63 | }
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