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
| Rev | Line | |
|---|
| [0b990d] | 1 |
|
|---|
| 2 | #ifdef __GNUG__
|
|---|
| 3 | #pragma implementation
|
|---|
| 4 | #endif
|
|---|
| 5 |
|
|---|
| 6 | #include <iostream>
|
|---|
| 7 |
|
|---|
| 8 | #include <util/misc/formio.h>
|
|---|
| 9 | #include <chemistry/molecule/molecule.h>
|
|---|
| 10 | #include <chemistry/molecule/atominfo.h>
|
|---|
| 11 | #include <chemistry/qc/psi/psiexenv.h>
|
|---|
| 12 | #include <chemistry/qc/psi/psifile11.h>
|
|---|
| 13 |
|
|---|
| 14 | using namespace std;
|
|---|
| 15 |
|
|---|
| 16 | namespace sc {
|
|---|
| 17 |
|
|---|
| 18 | PsiFile11::PsiFile11(const string& name) : file_()
|
|---|
| 19 | {
|
|---|
| 20 | filename_ = string(name);
|
|---|
| 21 | }
|
|---|
| 22 |
|
|---|
| 23 | PsiFile11::~PsiFile11()
|
|---|
| 24 | {
|
|---|
| 25 | }
|
|---|
| 26 |
|
|---|
| 27 | void
|
|---|
| 28 | PsiFile11::rewind()
|
|---|
| 29 | {
|
|---|
| 30 | file_.seekg(0,ios::beg);
|
|---|
| 31 | }
|
|---|
| 32 |
|
|---|
| 33 | void
|
|---|
| 34 | PsiFile11::skip_lines(int n)
|
|---|
| 35 | {
|
|---|
| 36 | // Lines in File11 are guaranteed to be 80 characters
|
|---|
| 37 | char line[100];
|
|---|
| 38 | for(int i=0; i<n; i++)
|
|---|
| 39 | file_.getline(line,100);
|
|---|
| 40 | }
|
|---|
| 41 |
|
|---|
| 42 | void
|
|---|
| 43 | PsiFile11::skip_entry()
|
|---|
| 44 | {
|
|---|
| 45 | skip_lines(1);
|
|---|
| 46 | int natom;
|
|---|
| 47 | file_ >> natom;
|
|---|
| 48 | double energy;
|
|---|
| 49 | file_ >> energy;
|
|---|
| 50 | skip_lines(2*natom);
|
|---|
| 51 | }
|
|---|
| 52 |
|
|---|
| 53 | void
|
|---|
| 54 | PsiFile11::open()
|
|---|
| 55 | {
|
|---|
| 56 | file_.open(filename_.c_str(),ios::in);
|
|---|
| 57 | }
|
|---|
| 58 |
|
|---|
| 59 | void
|
|---|
| 60 | PsiFile11::close()
|
|---|
| 61 | {
|
|---|
| 62 | if (!file_.is_open())
|
|---|
| 63 | file_.close();
|
|---|
| 64 | }
|
|---|
| 65 |
|
|---|
| 66 | void
|
|---|
| 67 | PsiFile11::remove()
|
|---|
| 68 | {
|
|---|
| 69 | if (file_.is_open())
|
|---|
| 70 | file_.close();
|
|---|
| 71 | file_.open(filename_.c_str(),ios::out | ios::trunc);
|
|---|
| 72 | file_.close();
|
|---|
| 73 | }
|
|---|
| 74 |
|
|---|
| 75 | int
|
|---|
| 76 | PsiFile11::get_natom(int entry)
|
|---|
| 77 | {
|
|---|
| 78 | skip_lines(1);
|
|---|
| 79 |
|
|---|
| 80 | int natom;
|
|---|
| 81 | file_ >> natom;
|
|---|
| 82 | rewind();
|
|---|
| 83 | return natom;
|
|---|
| 84 | }
|
|---|
| 85 |
|
|---|
| 86 | double
|
|---|
| 87 | PsiFile11::get_energy(int entry)
|
|---|
| 88 | {
|
|---|
| 89 | skip_lines(1);
|
|---|
| 90 |
|
|---|
| 91 | int natom;
|
|---|
| 92 | file_ >> natom;
|
|---|
| 93 | double energy;
|
|---|
| 94 | file_ >> energy;
|
|---|
| 95 | rewind();
|
|---|
| 96 | return energy;
|
|---|
| 97 | }
|
|---|
| 98 |
|
|---|
| 99 | double
|
|---|
| 100 | PsiFile11::get_coord(int entry, int atom, int xyz)
|
|---|
| 101 | {
|
|---|
| 102 | skip_lines(1);
|
|---|
| 103 | int natom;
|
|---|
| 104 | file_ >> natom;
|
|---|
| 105 | if (natom <= atom)
|
|---|
| 106 | abort();
|
|---|
| 107 | double energy;
|
|---|
| 108 | file_ >> energy;
|
|---|
| 109 |
|
|---|
| 110 | skip_lines(atom+1);
|
|---|
| 111 | double charge;
|
|---|
| 112 | file_ >> charge;
|
|---|
| 113 | double trash;
|
|---|
| 114 | for(int i=0; i<xyz; i++)
|
|---|
| 115 | file_ >> trash;
|
|---|
| 116 | double coord;
|
|---|
| 117 | file_ >> coord;
|
|---|
| 118 |
|
|---|
| 119 | rewind();
|
|---|
| 120 | return coord;
|
|---|
| 121 | }
|
|---|
| 122 |
|
|---|
| 123 | double
|
|---|
| 124 | PsiFile11::get_grad(int entry, int atom, int xyz)
|
|---|
| 125 | {
|
|---|
| 126 | skip_lines(1);
|
|---|
| 127 | int natom;
|
|---|
| 128 | file_ >> natom;
|
|---|
| 129 | if (natom <= atom)
|
|---|
| 130 | abort();
|
|---|
| 131 | double energy;
|
|---|
| 132 | file_ >> energy;
|
|---|
| 133 |
|
|---|
| 134 | skip_lines(natom+atom+1);
|
|---|
| 135 | double trash;
|
|---|
| 136 | for(int i=0; i<xyz; i++)
|
|---|
| 137 | file_ >> trash;
|
|---|
| 138 | double grad;
|
|---|
| 139 | file_ >> grad;
|
|---|
| 140 |
|
|---|
| 141 | rewind();
|
|---|
| 142 | return grad;
|
|---|
| 143 | }
|
|---|
| 144 |
|
|---|
| 145 | }
|
|---|
Note:
See
TracBrowser
for help on using the repository browser.
