Searched refs:kAng2BohrConversion (Results 1 – 6 of 6) sorted by relevance
119 lOrigin = Origin * kAng2BohrConversion; in CalculateMOGrid()120 lXInc = XInc * kAng2BohrConversion; in CalculateMOGrid()121 lYInc = YInc * kAng2BohrConversion; in CalculateMOGrid()612 YGridValue = Contour[iPt].y*kAng2BohrConversion; in CalculateSurfaceValuesGrid()613 ZGridValue = Contour[iPt].z*kAng2BohrConversion; in CalculateSurfaceValuesGrid()662 xi = Atoms[iatom].Position.x*kAng2BohrConversion; in CalculateMEP()663 yi = Atoms[iatom].Position.y*kAng2BohrConversion; in CalculateMEP()664 zi = Atoms[iatom].Position.z*kAng2BohrConversion; in CalculateMEP()680 xj = Atoms[jatom].Position.x*kAng2BohrConversion; in CalculateMEP()681 yj = Atoms[jatom].Position.y*kAng2BohrConversion; in CalculateMEP()[all …]
75 #define kAng2BohrConversion 1.889725988 /*Angstroms to Bohrs*/ macro
862 XGridMin = MIN(XGridMin, lFrame->Atoms[iatom].Position.x*kAng2BohrConversion); in SetupGridParameters()863 XGridMax = MAX(XGridMax, lFrame->Atoms[iatom].Position.x*kAng2BohrConversion); in SetupGridParameters()864 YGridMin = MIN(YGridMin, lFrame->Atoms[iatom].Position.y*kAng2BohrConversion); in SetupGridParameters()865 YGridMax = MAX(YGridMax, lFrame->Atoms[iatom].Position.y*kAng2BohrConversion); in SetupGridParameters()866 ZGridMin = MIN(ZGridMin, lFrame->Atoms[iatom].Position.z*kAng2BohrConversion); in SetupGridParameters()867 ZGridMax = MAX(ZGridMax, lFrame->Atoms[iatom].Position.z*kAng2BohrConversion); in SetupGridParameters()910 Origin *= kAng2BohrConversion; in SetupGridParameters()911 XGridInc *= kAng2BohrConversion; in SetupGridParameters()912 YGridInc *= kAng2BohrConversion; in SetupGridParameters()913 ZGridInc *= kAng2BohrConversion; in SetupGridParameters()
1486 x = X_value - Atoms[iatom].Position.x*kAng2BohrConversion; in CalculateMOAmplitude()1487 y = Y_value - Atoms[iatom].Position.y*kAng2BohrConversion; in CalculateMOAmplitude()1488 z = Z_value - Atoms[iatom].Position.z*kAng2BohrConversion; in CalculateMOAmplitude()2191 lOrigin = Origin * kAng2BohrConversion; in CalculateMOGrid()2192 lXInc = XInc * kAng2BohrConversion; in CalculateMOGrid()2193 lYInc = YInc * kAng2BohrConversion; in CalculateMOGrid()2315 lOrigin = Origin * kAng2BohrConversion; in CalculateMOGrid()2316 lXInc = XInc * kAng2BohrConversion; in CalculateMOGrid()2317 lYInc = YInc * kAng2BohrConversion; in CalculateMOGrid()2484 CPoint3D Origin = Start * kAng2BohrConversion; in CalculateMOGrid()[all …]
2164 if (MainData->InputOptions->Data->GetUnits()) unitConversion = kAng2BohrConversion; in WriteToFile()4208 if (lOptions && lOptions->Data->GetUnits()) unitConversion = kAng2BohrConversion; in WriteCoordinatesToFile()4238 if (lOptions && lOptions->Data->GetUnits()) unitConversion = kAng2BohrConversion; in WriteMPCZMatCoordinatesToFile()
368 else factor = kAng2BohrConversion; in UnitConversion()