Changeset 9d2a92
- Timestamp:
- Jun 11, 2010, 2:49:15 PM (15 years ago)
- 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:
- e2b47c
- Parents:
- f4bd01
- File:
-
- 1 edited
Legend:
- Unmodified
- Added
- Removed
-
src/builder.cpp
rf4bd01 r9d2a92 1530 1530 break; 1531 1531 case 'v': 1532 setVerbosity(atoi(argv[argptr])); 1533 ArgcList.insert(argptr-1); 1534 ArgcList.insert(argptr); 1535 argptr++; 1532 if ((argptr >= argc) || (argv[argptr][0] == '-')) { 1533 DoeLog(0) && (eLog()<< Verbose(0) << "Not enough or invalid arguments for specifying verbosity: -v <level>" << endl); 1534 performCriticalExit(); 1535 } else { 1536 setVerbosity(atoi(argv[argptr])); 1537 ArgcList.insert(argptr-1); 1538 ArgcList.insert(argptr); 1539 argptr++; 1540 } 1536 1541 break; 1537 1542 case 'V': … … 1540 1545 break; 1541 1546 case 'B': 1542 ArgcList.insert(argptr-1);1543 ArgcList.insert(argptr);1544 ArgcList.insert(argptr+1);1545 ArgcList.insert(argptr+2);1546 ArgcList.insert(argptr+3);1547 ArgcList.insert(argptr+4);1548 ArgcList.insert(argptr+5);1549 argptr+=6;1550 1547 if (ExitFlag == 0) ExitFlag = 1; 1548 if ((argptr+5 >= argc)) { 1549 DoeLog(0) && (eLog()<< Verbose(0) << "Not enough or invalid arguments for setting Box: -B <xx> <<xy> <<xz> <yy> <yz> <zz>" << endl); 1550 performCriticalExit(); 1551 } else { 1552 ArgcList.insert(argptr-1); 1553 ArgcList.insert(argptr); 1554 ArgcList.insert(argptr+1); 1555 ArgcList.insert(argptr+2); 1556 ArgcList.insert(argptr+3); 1557 ArgcList.insert(argptr+4); 1558 ArgcList.insert(argptr+5); 1559 argptr+=6; 1560 } 1551 1561 break; 1552 1562 case 'e': … … 1582 1592 break; 1583 1593 case 'n': 1584 ArgcList.insert(argptr-1); 1585 ArgcList.insert(argptr); 1586 argptr+=1; 1594 if ((argptr >= argc) || (argv[argptr][0] == '-')) { 1595 ExitFlag = 255; 1596 DoeLog(0) && (eLog()<< Verbose(0) << "Not enough or invalid arguments given for setting fast-parsing: -n <0/1>" << endl); 1597 performCriticalExit(); 1598 } else { 1599 ArgcList.insert(argptr-1); 1600 ArgcList.insert(argptr); 1601 argptr+=1; 1602 } 1587 1603 break; 1588 1604 case 'X': 1589 ArgcList.insert(argptr-1); 1590 ArgcList.insert(argptr); 1591 argptr+=1; 1605 if ((argptr >= argc) || (argv[argptr][0] == '-')) { 1606 ExitFlag = 255; 1607 DoeLog(0) && (eLog()<< Verbose(0) << "Not enough or invalid arguments given for setting default molecule name: -X <name>" << endl); 1608 performCriticalExit(); 1609 } else { 1610 ArgcList.insert(argptr-1); 1611 ArgcList.insert(argptr); 1612 argptr+=1; 1613 } 1592 1614 break; 1593 1615 default: // no match? Step on … … 1703 1725 case 'D': 1704 1726 if (ExitFlag == 0) ExitFlag = 1; 1705 ArgcList.insert(argptr-1); 1706 ArgcList.insert(argptr); 1707 argptr+=1; 1727 if ((argptr >= argc) || (argv[argptr][0] == '-')) { 1728 ExitFlag = 255; 1729 DoeLog(0) && (eLog()<< Verbose(0) << "Not enough or invalid arguments given for depth-first-search analysis: -D <max. bond distance>" << endl); 1730 performCriticalExit(); 1731 } else { 1732 ArgcList.insert(argptr-1); 1733 ArgcList.insert(argptr); 1734 argptr+=1; 1735 } 1708 1736 break; 1709 1737 case 'I': … … 1727 1755 case 'C': 1728 1756 { 1729 int ranges[3] = {1, 1, 1};1730 bool periodic = (argv[argptr-1][2] =='p');1731 1757 if (ExitFlag == 0) ExitFlag = 1; 1732 1758 if ((argptr+11 >= argc)) { … … 1818 1844 case 'F': 1819 1845 if (ExitFlag == 0) ExitFlag = 1; 1820 ArgcList.insert(argptr-1); 1821 ArgcList.insert(argptr); 1822 ArgcList.insert(argptr+1); 1823 ArgcList.insert(argptr+2); 1824 ArgcList.insert(argptr+3); 1825 ArgcList.insert(argptr+4); 1826 ArgcList.insert(argptr+5); 1827 ArgcList.insert(argptr+6); 1828 ArgcList.insert(argptr+7); 1829 ArgcList.insert(argptr+8); 1830 ArgcList.insert(argptr+9); 1831 ArgcList.insert(argptr+10); 1832 ArgcList.insert(argptr+11); 1833 ArgcList.insert(argptr+12); 1834 argptr+=13; 1846 if ((argptr+12 >= argc) || (argv[argptr][0] == '-')) { 1847 ExitFlag = 255; 1848 DoeLog(0) && (eLog()<< Verbose(0) << "Not enough or invalid arguments given for filling with molecule: -F <filler xyz file> --MaxDistance <distance or -1> --distances <x> <y> <z> --lengths <surface> <randatm> <randmol> --DoRotate <0/1>" << endl); 1849 performCriticalExit(); 1850 } else { 1851 ArgcList.insert(argptr-1); 1852 ArgcList.insert(argptr); 1853 ArgcList.insert(argptr+1); 1854 ArgcList.insert(argptr+2); 1855 ArgcList.insert(argptr+3); 1856 ArgcList.insert(argptr+4); 1857 ArgcList.insert(argptr+5); 1858 ArgcList.insert(argptr+6); 1859 ArgcList.insert(argptr+7); 1860 ArgcList.insert(argptr+8); 1861 ArgcList.insert(argptr+9); 1862 ArgcList.insert(argptr+10); 1863 ArgcList.insert(argptr+11); 1864 ArgcList.insert(argptr+12); 1865 argptr+=13; 1866 } 1835 1867 break; 1836 1868 case 'A':
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