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/* |
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* The MIT License |
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|
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Conograph (powder auto-indexing program) |
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|
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Copyright (c) <2012> <Ryoko Oishi-Tomiyasu, KEK> |
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|
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Permission is hereby granted, free of charge, to any person obtaining a copy |
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of this software and associated documentation files (the "Software"), to deal |
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in the Software without restriction, including without limitation the rights |
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to use, copy, modify, merge, publish, distribute, sublicense, and/or sell |
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copies of the Software, and to permit persons to whom the Software is |
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furnished to do so, subject to the following conditions: |
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|
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The above copyright notice and this permission notice shall be included in |
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all copies or substantial portions of the Software. |
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|
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THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR |
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IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, |
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FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE |
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AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER |
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LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, |
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OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN |
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THE SOFTWARE. |
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* |
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*/ |
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#ifdef _OPENMP |
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#include <omp.h> |
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#endif |
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#include <string> |
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#include "ControlParam.hh" |
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#include "utility_data_structure/qdata.hh" |
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#include "utility_func/zstring.hh" |
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#include "utility_func/zmath.hh" |
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#include "zlog/zlog.hh" |
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|
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const map<eABCaxis, string> ControlParam::ABCaxisLabel = putABCaxisLabel(); |
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const map<eRHaxis, string> ControlParam::RHaxisLabel = putRHaxisLabel(); |
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|
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static Vec_DP putConvParamRange() |
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{ |
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Vec_DP ans(2, 0.0); |
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ans[0] = -I_ReadData::MAX_DP(); |
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return ans; |
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} |
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|
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const pair<RWParamProperty, RWParamData<bool> > ControlParam::IsAngleDispersion_Data( |
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RWParamProperty(BOOLFLAG, "IsAngleDispersion"), |
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RWParamData<bool>(true, REPLACE_NONE<bool>, NULL, false, NULL, false, -1, -1) ); |
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const pair<RWParamProperty, RWParamData<bool> > ControlParam::OutputSymmetry_Data[NUM_LS] |
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= { |
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pair<RWParamProperty, RWParamData<bool> >( |
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RWParamProperty(BOOLFLAG, "OutputTriclinic"), |
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RWParamData<bool>(true, REPLACE_NONE<bool>, NULL, false, NULL, false, -1, -1) ), |
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pair<RWParamProperty, RWParamData<bool> >( |
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RWParamProperty(BOOLFLAG, "OutputMonoclinicP"), |
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RWParamData<bool>(true, REPLACE_NONE<bool>, NULL, false, NULL, false, -1, -1) ), |
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pair<RWParamProperty, RWParamData<bool> >( |
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RWParamProperty(BOOLFLAG, "OutputMonoclinicB"), |
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RWParamData<bool>(true, REPLACE_NONE<bool>, NULL, false, NULL, false, -1, -1) ), |
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pair<RWParamProperty, RWParamData<bool> >( |
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RWParamProperty(BOOLFLAG, "OutputOrthorhombicP"), |
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RWParamData<bool>(true, REPLACE_NONE<bool>, NULL, false, NULL, false, -1, -1) ), |
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pair<RWParamProperty, RWParamData<bool> >( |
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RWParamProperty(BOOLFLAG, "OutputOrthorhombicB"), |
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RWParamData<bool>(true, REPLACE_NONE<bool>, NULL, false, NULL, false, -1, -1) ), |
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pair<RWParamProperty, RWParamData<bool> >( |
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RWParamProperty(BOOLFLAG, "OutputOrthorhombicI"), |
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RWParamData<bool>(true, REPLACE_NONE<bool>, NULL, false, NULL, false, -1, -1) ), |
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pair<RWParamProperty, RWParamData<bool> >( |
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RWParamProperty(BOOLFLAG, "OutputOrthorhombicF"), |
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RWParamData<bool>(true, REPLACE_NONE<bool>, NULL, false, NULL, false, -1, -1) ), |
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pair<RWParamProperty, RWParamData<bool> >( |
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RWParamProperty(BOOLFLAG, "OutputTetragonalP"), |
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RWParamData<bool>(true, REPLACE_NONE<bool>, NULL, false, NULL, false, -1, -1) ), |
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pair<RWParamProperty, RWParamData<bool> >( |
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RWParamProperty(BOOLFLAG, "OutputTetragonalI"), |
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RWParamData<bool>(true, REPLACE_NONE<bool>, NULL, false, NULL, false, -1, -1) ), |
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pair<RWParamProperty, RWParamData<bool> >( |
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RWParamProperty(BOOLFLAG, "OutputRhombohedral"), |
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RWParamData<bool>(true, REPLACE_NONE<bool>, NULL, false, NULL, false, -1, -1) ), |
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pair<RWParamProperty, RWParamData<bool> >( |
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RWParamProperty(BOOLFLAG, "OutputHexagonal"), |
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RWParamData<bool>(true, REPLACE_NONE<bool>, NULL, false, NULL, false, -1, -1) ), |
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pair<RWParamProperty, RWParamData<bool> >( |
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RWParamProperty(BOOLFLAG, "OutputCubicP"), |
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RWParamData<bool>(true, REPLACE_NONE<bool>, NULL, false, NULL, false, -1, -1) ), |
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pair<RWParamProperty, RWParamData<bool> >( |
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RWParamProperty(BOOLFLAG, "OutputCubicI"), |
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RWParamData<bool>(true, REPLACE_NONE<bool>, NULL, false, NULL, false, -1, -1) ), |
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pair<RWParamProperty, RWParamData<bool> >( |
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RWParamProperty(BOOLFLAG, "OutputCubicF"), |
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RWParamData<bool>(true, REPLACE_NONE<bool>, NULL, false, NULL, false, -1, -1) ) |
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}; |
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|
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inline Vec_DP put_initial_conv_param() |
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{ |
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Vec_DP ans(3,0.0); |
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ans[1] = 1.0; |
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return ans; |
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} |
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|
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const pair<RWParamProperty, RWParamData<Vec_DP> > ControlParam::ConvParam_Data( |
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RWParamProperty(DARRAY, "ConversionParameters"), |
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RWParamData<Vec_DP>(put_initial_conv_param(), REPLACE_VECTOR_NONE<Double>, GTVec<Double>, putConvParamRange(), NULL, Vec_DP(), 2, 6) ); |
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const pair<RWParamProperty, RWParamData<Vec_DP> > ControlParam::PeakShiftParam_Data( |
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RWParamProperty(DARRAY, "PeakShiftParameters"), |
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RWParamData<Vec_DP>(Vec_DP(1,0.0), REPLACE_VECTOR_NONE<Double>, NULL, Vec_DP(), NULL, Vec_DP(), 1, 1) ); |
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const pair<RWParamProperty, RWParamData<Double> > ControlParam::WlengthX_Data( |
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RWParamProperty(DVALUE, "WaveLength"), |
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RWParamData<Double>(1.54056, REPLACE_NONE<Double>, GT<Double>, 0.0, NULL, MAX_DP(), -1, -1) ); |
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|
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|
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const pair<RWParamProperty, RWParamData<string> > ControlParam::str_MaxPeakNum_Data( |
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RWParamProperty(STRVALUE, "MaxNumberOfPeaks"), |
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RWParamData<string>("AUTO", REPLACE_NONE<string>, NULL, "", NULL, "", -1, -1) ); |
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const pair<RWParamProperty, RWParamData<Int4> > ControlParam::NumRefFigureOfMerit_Data( |
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RWParamProperty(INT4VALUE, "MaxNumberOfPeaksForFOM"), |
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RWParamData<Int4>(20, REPLACE_NONE<Int4>, GE<Int4>, 1, NULL, MAX_INT(), -1, -1) ); // 20 <= param < INF. |
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const pair<RWParamProperty, RWParamData<string> > ControlParam::str_MaxEdgeNum_Data( |
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RWParamProperty(STRVALUE, "MaxNumberOfTwoDimTopographs"), |
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RWParamData<string>("AUTO", REPLACE_NONE<string>, NULL, "", NULL, "", -1, -1) ); // 0 < param < INF. |
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const pair<RWParamProperty, RWParamData<string> > ControlParam::str_MaxNodeNum_Data( |
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RWParamProperty(STRVALUE, "MaxNumberOfLatticeCandidates"), |
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RWParamData<string>("AUTO", REPLACE_NONE<string>, NULL, "", NULL, "", -1, -1) ); // 0 < param < INF. |
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const pair<RWParamProperty, RWParamData<string> > ControlParam::str_MaxNumPeakInRange_Data( |
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RWParamProperty(STRVALUE, "MaxNumberOfMillerIndicesInRange"), |
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RWParamData<string>("AUTO", REPLACE_NONE<string>, NULL, "", NULL, "", -1, -1) ); |
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const pair<RWParamProperty, RWParamData<string> > ControlParam::str_MinNumPeakInRange_Data( |
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RWParamProperty(STRVALUE, "MinNumberOfMillerIndicesInRange"), |
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RWParamData<string>("AUTO", REPLACE_NONE<string>, NULL, "", NULL, "", -1, -1) ); // 0.0 <= param <= 1.0. |
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const pair<RWParamProperty, RWParamData<Double> > ControlParam::MinFOM_Data( |
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RWParamProperty(DVALUE, "MinFOM"), |
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RWParamData<Double>(3.0, REPLACE_NONE<Double>, GE<Double>, 0.0, NULL, MAX_DP(), -1, -1) ); // 0 <= param < INF. |
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const pair<RWParamProperty, RWParamData<string> > ControlParam::str_MaxUnitCellVolume_Data( |
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RWParamProperty(STRVALUE, "MaxPrimitiveUnitCellVolume"), |
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RWParamData<string>("AUTO", REPLACE_NONE<string>, NULL, "", NULL, "", -1, -1) ); // 0 <= param < INF. |
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const pair<RWParamProperty, RWParamData<string> > ControlParam::str_MinUnitCellVolume_Data( |
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RWParamProperty(STRVALUE, "MinPrimitiveUnitCellVolume"), |
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RWParamData<string>("AUTO", REPLACE_NONE<string>, NULL, "", NULL, "", -1, -1) ); // 0 <= param < INF. |
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const pair<RWParamProperty, RWParamData<Double> > ControlParam::MinUnitCellEdgeABC_Data( |
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RWParamProperty(DVALUE, "MinUnitCellEdgeABC"), |
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RWParamData<Double>(0.0, REPLACE_NONE<Double>, GE<Double>, 0.0, NULL, MAX_DP(), -1, -1) ); // 0 <= param < INF. |
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const pair<RWParamProperty, RWParamData<Double> > ControlParam::MaxUnitCellEdgeABC_Data( |
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RWParamProperty(DVALUE, "MaxUnitCellEdgeABC"), |
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RWParamData<Double>(1000.0, REPLACE_MAX<Double>, GT<Double>, 0.0, NULL, MAX_DP(), -1, -1) ); // 0 <= param < INF. |
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const pair<RWParamProperty, RWParamData<Double> > ControlParam::CVForLinearSum_Data( |
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RWParamProperty(DVALUE, "CriticalValueForLinearSum"), |
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RWParamData<Double>(1.0, REPLACE_NONE<Double>, GT<Double>, 0.0, NULL, MAX_DP(), -1, -1) ); // 0 < param < INF. |
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const pair<RWParamProperty, RWParamData<Double> > ControlParam::Resol_Data( |
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RWParamProperty(DVALUE, "Resolution"), |
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RWParamData<Double>(0.03, REPLACE_NONE<Double>, GE<Double>, 0.0, LE<Double>, 0.25, -1, -1) ); // 0 <= param < INF. |
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|
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const pair<RWParamProperty, RWParamData<Int4> > ControlParam::SearchLevel_Data( |
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RWParamProperty(INT4VALUE, "SearchLevel"), |
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RWParamData<Int4>((Int4)ConographQuickSearch, REPLACE_NONE<Int4>, GE<Int4>, (Int4)ConographQuickSearch, LE<Int4>, (Int4)ConographRegularSearch, -1, -1) ); |
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|
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#ifdef _OPENMP |
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const pair<RWParamProperty, RWParamData<Int4> > ControlParam::NumCores_Data( |
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RWParamProperty(INT4VALUE, "NumberOfThreadsToUse"), |
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RWParamData<Int4>(omp_get_max_threads()-1, REPLACE_MAX_THREAD, GE<Int4>, 1, NULL, MAX_INT(), -1, -1) ); |
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#else |
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const pair<RWParamProperty, RWParamData<Int4> > ControlParam::NumCores_Data( |
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RWParamProperty(INT4VALUE, "NumberOfThreadsToUse"), |
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RWParamData<Int4>(1, REPLACE_MAX_THREAD, GE<Int4>, 1, NULL, MAX_INT(), -1, -1) ); |
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#endif |
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|
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const pair<RWParamProperty, RWParamData<string> > ControlParam::MonoBaseAxis_Data( |
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RWParamProperty(STRVALUE, "AxisForBaseCenteredSymmetry"), |
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RWParamData<string>("B", REPLACE_NONE<string>, NULL, "", NULL, "", -1, -1) ); |
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const pair<RWParamProperty, RWParamData<string> > ControlParam::RhomAxis_Data( |
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RWParamProperty(STRVALUE, "AxisForRhombohedralSymmetry"), |
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RWParamData<string>("Hexagonal", REPLACE_NONE<string>, NULL, "", NULL, "", -1, -1) ); |
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const pair<RWParamProperty, RWParamData<Double> > ControlParam::ThresholdNormM_Data( |
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RWParamProperty(DVALUE, "ThresholdOnNormM"), |
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RWParamData<Double>(1.9, REPLACE_NONE<Double>, GE<Double>, 0.0, NULL, MAX_DP(), -1, -1) ); // 0 <= param < INF. |
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const pair<RWParamProperty, RWParamData<Double> > ControlParam::ThresholdRevM_Data( |
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RWParamProperty(DVALUE, "ThresholdOnRevM"), |
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RWParamData<Double>(0.9, REPLACE_NONE<Double>, GE<Double>, 0.0, NULL, MAX_DP(), -1, -1) ); // 0 <= param < INF. |
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const pair<RWParamProperty, RWParamData<Double> > ControlParam::MinLatticePointDistance_Data( |
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RWParamProperty(DVALUE, "MinDistanceBetweenLatticePoints"), |
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RWParamData<Double>(2.0, REPLACE_NONE<Double>, GE<Double>, 0.0, NULL, MAX_DP(), -1, -1) ); // 0 <= param < INF. |
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|
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|
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ControlParam::ControlParam() |
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: IsADorTOF(IsAngleDispersion_Data.second.initial_value), |
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ConvParam(ConvParam_Data.second.initial_value), |
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PeakShiftParam(PeakShiftParam_Data.second.initial_value), |
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WlengthX(WlengthX_Data.second.initial_value), |
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SearchLevel(SearchLevel_Data.second.initial_value), |
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MaxPeakNum(0), |
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MaxEdgeNum(0), |
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MaxNodeNum(0), |
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MinUnitCellVolume(0.0), |
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MaxUnitCellVolume(0.0), |
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CVForLinearSum(CVForLinearSum_Data.second.initial_value), |
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NumRefFigureOfMerit(NumRefFigureOfMerit_Data.second.initial_value), |
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MaxNumPeakInRange(0), |
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MinNumPeakInRange(0), |
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MinUnitCellEdgeABC(MinUnitCellEdgeABC_Data.second.initial_value), |
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MaxUnitCellEdgeABC(MaxUnitCellEdgeABC_Data.second.initial_value), |
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MinFOM(MinFOM_Data.second.initial_value), |
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Resol(Resol_Data.second.initial_value), |
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NumCores(NumCores_Data.second.initial_value), |
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MonoBaseAxis(MonoBaseAxis_Data.second.initial_value), |
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RhomAxis(RhomAxis_Data.second.initial_value), |
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ThresholdNormM(ThresholdNormM_Data.second.initial_value), |
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ThresholdRevM(ThresholdRevM_Data.second.initial_value), |
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MinLatticePointDistance(MinLatticePointDistance_Data.second.initial_value), |
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str_MaxPeakNum(str_MaxPeakNum_Data.second.initial_value), |
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str_MaxEdgeNum(str_MaxEdgeNum_Data.second.initial_value), |
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str_MaxNodeNum(str_MaxNodeNum_Data.second.initial_value), |
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str_MinUnitCellVolume(str_MinUnitCellVolume_Data.second.initial_value), |
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str_MaxUnitCellVolume(str_MaxUnitCellVolume_Data.second.initial_value), |
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str_MaxNumPeakInRange(str_MaxNumPeakInRange_Data.second.initial_value), |
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str_MinNumPeakInRange(str_MinNumPeakInRange_Data.second.initial_value) |
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{ |
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for(Int4 i=0; i<NUM_LS; i++) |
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{ |
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OutputSymmetry[i] = OutputSymmetry_Data[i].second.initial_value; |
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} |
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} |
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|
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|
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ControlParam::~ControlParam() |
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{ |
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} |
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|
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|
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const string& ControlParam::putTagLabel() const |
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{ |
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static const string label = "ConographParameters"; |
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return label; |
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} |
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|
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|
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ZErrorMessageReadingFile ControlParam::readFile(const string& filename, const string& file_label) |
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{ |
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ZErrorMessageReadingFile zerr = I_ReadData::readFile(filename, file_label); |
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if( IsAngleDispersion() ) ConvParam.clear(); |
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else PeakShiftParam.clear(); |
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|
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if( zerr.putErrorType() != ZErrorNoError ) return zerr; |
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if( str_MaxPeakNum!="AUTO" ) |
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{ |
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if( str_MaxPeakNum=="MAX" ) |
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{ |
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MaxPeakNum = numeric_limits<Int4>::max(); |
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} |
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else |
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{ |
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istringstream iss( str_MaxPeakNum ); |
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iss >> MaxPeakNum; |
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if( iss.fail() ) return ZErrorMessageReadingFile( filename, ZErrorMessage(ZErrorFileFormatBroken, "The string cannot be replaced for <" + str_MaxPeakNum_Data.first.putLabel() + ">:"+str_MaxPeakNum, __FILE__, __LINE__, __FUNCTION__) ); |
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if( MaxPeakNum < 3 ) |
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{ |
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return ZErrorMessageReadingFile( filename, ZErrorMessage("<"+ str_MaxPeakNum_Data.first.putLabel() + "> is too small: "+num2str<Int4>(MaxPeakNum), __FILE__, __LINE__, __FUNCTION__) ); |
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} |
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else if( MaxPeakNum > 2000 ) |
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{ |
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return ZErrorMessageReadingFile( filename, ZErrorMessage("<"+ str_MaxPeakNum_Data.first.putLabel() + "> is too large: "+num2str<Int4>(MaxPeakNum), __FILE__, __LINE__, __FUNCTION__) ); |
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} |
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} |
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} |
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|
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if( str_MaxEdgeNum != "AUTO" ) |
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{ |
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if( str_MaxEdgeNum=="MAX" ) |
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{ |
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MaxEdgeNum = numeric_limits<Int4>::max(); |
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} |
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else |
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{ |
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istringstream iss( str_MaxEdgeNum ); |
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iss >> MaxEdgeNum; |
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if( iss.fail() ) return ZErrorMessageReadingFile(filename, ZErrorMessage(ZErrorFileFormatBroken, "The string cannot be replaced for <" + str_MaxEdgeNum_Data.first.putLabel() + ">: "+str_MaxEdgeNum, __FILE__, __LINE__, __FUNCTION__) ); |
| 277 |
if( MaxEdgeNum < 1 ) |
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{ |
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return ZErrorMessageReadingFile(filename, nerror_arg("<"+ str_MaxEdgeNum_Data.first.putLabel() + "> is too small: "+num2str<Int4>(MaxEdgeNum), __FILE__, __LINE__, __FUNCTION__) ); |
| 280 |
} |
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} |
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} |
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|
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if( str_MaxNodeNum != "AUTO" ) |
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{ |
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if( str_MaxNodeNum=="MAX" ) |
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{ |
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MaxNodeNum = numeric_limits<Int4>::max(); |
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} |
| 290 |
else |
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{ |
| 292 |
istringstream iss( str_MaxNodeNum ); |
| 293 |
iss >> MaxNodeNum; |
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if( iss.fail() ) return ZErrorMessageReadingFile(filename, ZErrorMessage(ZErrorFileFormatBroken, "The string in <" + str_MaxNodeNum_Data.first.putLabel() + "> is not replaced: "+str_MaxNodeNum, __FILE__, __LINE__, __FUNCTION__) ); |
| 295 |
if( MaxNodeNum < 1 ) |
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{ |
| 297 |
return ZErrorMessageReadingFile(filename, nerror_arg("<"+ str_MaxNodeNum_Data.first.putLabel() + "> is too small: "+num2str<Int4>(MaxNodeNum), __FILE__, __LINE__, __FUNCTION__) ); |
| 298 |
} |
| 299 |
} |
| 300 |
} |
| 301 |
|
| 302 |
if( str_MinUnitCellVolume != "AUTO" ) |
| 303 |
{ |
| 304 |
istringstream iss( str_MinUnitCellVolume ); |
| 305 |
iss >> MinUnitCellVolume; |
| 306 |
if( iss.fail() ) return ZErrorMessageReadingFile(filename, ZErrorMessage(ZErrorFileFormatBroken, "The string cannot be replaced for <" + putMinUnitCellVolumeLabel() + ">: "+str_MinUnitCellVolume, __FILE__, __LINE__, __FUNCTION__) ); |
| 307 |
if( MinUnitCellVolume < 1.0 ) |
| 308 |
{ |
| 309 |
return ZErrorMessageReadingFile(filename, nerror_arg("<"+ putMinUnitCellVolumeLabel() + "> is less than 1: "+num2str<Double>(MinUnitCellVolume), __FILE__, __LINE__, __FUNCTION__) ); |
| 310 |
} |
| 311 |
} |
| 312 |
|
| 313 |
if( str_MaxUnitCellVolume != "AUTO" ) |
| 314 |
{ |
| 315 |
istringstream iss( str_MaxUnitCellVolume ); |
| 316 |
iss >> MaxUnitCellVolume; |
| 317 |
if( iss.fail() ) return ZErrorMessageReadingFile(filename, ZErrorMessage(ZErrorFileFormatBroken, "The string cannot be replaced for <" + putMaxUnitCellVolumeLabel() + ">: "+str_MaxUnitCellVolume, __FILE__, __LINE__, __FUNCTION__) ); |
| 318 |
if( MaxUnitCellVolume <= MinUnitCellVolume ) |
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{ |
| 320 |
return ZErrorMessageReadingFile(filename, nerror_arg("<"+ putMaxUnitCellVolumeLabel() + "> is not larger than <"+ putMinUnitCellVolumeLabel() + "> : "+num2str<Double>(MaxUnitCellVolume), __FILE__, __LINE__, __FUNCTION__) ); |
| 321 |
} |
| 322 |
} |
| 323 |
|
| 324 |
if( str_MaxNumPeakInRange != "AUTO" ) |
| 325 |
{ |
| 326 |
if( str_MaxNumPeakInRange =="MAX" ) |
| 327 |
{ |
| 328 |
MaxNumPeakInRange = numeric_limits<Int4>::max(); |
| 329 |
} |
| 330 |
else |
| 331 |
{ |
| 332 |
istringstream iss( str_MaxNumPeakInRange ); |
| 333 |
iss >> MaxNumPeakInRange; |
| 334 |
if( iss.fail() ) return ZErrorMessageReadingFile(filename, ZErrorMessage(ZErrorFileFormatBroken, "The string cannot be replaced for <" + str_MaxNumPeakInRange_Data.first.putLabel() + ">: "+str_MaxNumPeakInRange, __FILE__, __LINE__, __FUNCTION__) ); |
| 335 |
if( MaxNumPeakInRange < 1 ) |
| 336 |
{ |
| 337 |
return ZErrorMessageReadingFile(filename, ZErrorMessage("<"+ str_MaxNumPeakInRange_Data.first.putLabel() + "> is less than 1: "+num2str<Double>(MaxNumPeakInRange), __FILE__, __LINE__, __FUNCTION__) ); |
| 338 |
} |
| 339 |
} |
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} |
| 341 |
|
| 342 |
if( str_MinNumPeakInRange != "AUTO" ) |
| 343 |
{ |
| 344 |
istringstream iss( str_MinNumPeakInRange ); |
| 345 |
iss >> MinNumPeakInRange; |
| 346 |
if( iss.fail() ) return ZErrorMessageReadingFile(filename, ZErrorMessage(ZErrorFileFormatBroken, "The string cannot be replaced for <" + str_MinNumPeakInRange_Data.first.putLabel() + ">: "+str_MinNumPeakInRange, __FILE__, __LINE__, __FUNCTION__) ); |
| 347 |
if( MinNumPeakInRange < 1 ) |
| 348 |
{ |
| 349 |
return ZErrorMessageReadingFile(filename, ZErrorMessage("<"+ str_MinNumPeakInRange_Data.first.putLabel() + "> is less than 1: "+num2str<Double>(MinNumPeakInRange), __FILE__, __LINE__, __FUNCTION__) ); |
| 350 |
} |
| 351 |
|
| 352 |
if( str_MaxNumPeakInRange != "AUTO" && MaxNumPeakInRange < MinNumPeakInRange ) |
| 353 |
{ |
| 354 |
return ZErrorMessageReadingFile(filename, ZErrorMessage( "<" + str_MaxNumPeakInRange_Data.first.putLabel() + "> is less than <" + str_MinNumPeakInRange_Data.first.putLabel() + ">", |
| 355 |
__FILE__, __LINE__, __FUNCTION__) ); |
| 356 |
} |
| 357 |
} |
| 358 |
|
| 359 |
return ZErrorMessageReadingFile(); |
| 360 |
} |
| 361 |
|
| 362 |
|
| 363 |
|
| 364 |
void ControlParam::setData(const RWParamProperty& parent_prop, |
| 365 |
vector<RWParam_void>& tray) |
| 366 |
{ |
| 367 |
if( parent_prop.putLabel() == this->putTagLabel() ) |
| 368 |
{ |
| 369 |
tray.push_back( RWParam_void(IsAngleDispersion_Data, &IsADorTOF) ); |
| 370 |
for(Int4 i=0; i<NUM_LS; i++) |
| 371 |
{ |
| 372 |
tray.push_back( RWParam_void(OutputSymmetry_Data[i], &OutputSymmetry[i]) ); |
| 373 |
} |
| 374 |
tray.push_back( RWParam_void(ConvParam_Data, &ConvParam) ); |
| 375 |
tray.push_back( RWParam_void(PeakShiftParam_Data, &PeakShiftParam) ); |
| 376 |
tray.push_back( RWParam_void(WlengthX_Data, &WlengthX) ); |
| 377 |
tray.push_back( RWParam_void(Resol_Data, &Resol) ); |
| 378 |
tray.push_back( RWParam_void(CVForLinearSum_Data, &CVForLinearSum) ); |
| 379 |
tray.push_back( RWParam_void(str_MaxPeakNum_Data, &str_MaxPeakNum) ); |
| 380 |
tray.push_back( RWParam_void(str_MaxEdgeNum_Data, &str_MaxEdgeNum) ); |
| 381 |
tray.push_back( RWParam_void(str_MaxNodeNum_Data, &str_MaxNodeNum) ); |
| 382 |
tray.push_back( RWParam_void(str_MinUnitCellVolume_Data, &str_MinUnitCellVolume) ); |
| 383 |
tray.push_back( RWParam_void(str_MaxUnitCellVolume_Data, &str_MaxUnitCellVolume) ); |
| 384 |
|
| 385 |
tray.push_back( RWParam_void(MinUnitCellEdgeABC_Data, &MinUnitCellEdgeABC) ); |
| 386 |
tray.push_back( RWParam_void(MaxUnitCellEdgeABC_Data, &MaxUnitCellEdgeABC) ); |
| 387 |
tray.push_back( RWParam_void(MinFOM_Data, &MinFOM) ); |
| 388 |
tray.push_back( RWParam_void(str_MaxNumPeakInRange_Data, &str_MaxNumPeakInRange) ); |
| 389 |
tray.push_back( RWParam_void(str_MinNumPeakInRange_Data, &str_MinNumPeakInRange) ); |
| 390 |
tray.push_back( RWParam_void(NumRefFigureOfMerit_Data, &NumRefFigureOfMerit) ); |
| 391 |
|
| 392 |
tray.push_back( RWParam_void(SearchLevel_Data, &SearchLevel) ); |
| 393 |
tray.push_back( RWParam_void(NumCores_Data, &NumCores) ); |
| 394 |
tray.push_back( RWParam_void(MonoBaseAxis_Data, &MonoBaseAxis) ); |
| 395 |
tray.push_back( RWParam_void(RhomAxis_Data, &RhomAxis) ); |
| 396 |
tray.push_back( RWParam_void(ThresholdNormM_Data, &ThresholdNormM) ); |
| 397 |
tray.push_back( RWParam_void(ThresholdRevM_Data, &ThresholdRevM) ); |
| 398 |
tray.push_back( RWParam_void(MinLatticePointDistance_Data, &MinLatticePointDistance) ); |
| 399 |
} |
| 400 |
} |
| 401 |
|
| 402 |
|
| 403 |
ZErrorMessage ControlParam::checkData(const RWParam_void& param) const |
| 404 |
{ |
| 405 |
const string Label = param.putLabel(); |
| 406 |
if( IsEqualTag(param.putProperty(), ConvParam_Data.first ) ) |
| 407 |
{ |
| 408 |
if( IsADorTOF ) |
| 409 |
{ |
| 410 |
return ZErrorMessage(); |
| 411 |
} |
| 412 |
} |
| 413 |
else if( IsEqualTag(param.putProperty(), PeakShiftParam_Data.first) |
| 414 |
|| IsEqualTag(param.putProperty(), WlengthX_Data.first) ) |
| 415 |
{ |
| 416 |
if( !IsADorTOF ) |
| 417 |
{ |
| 418 |
return ZErrorMessage(); |
| 419 |
} |
| 420 |
} |
| 421 |
else if( IsEqualTag(param.putProperty(), MonoBaseAxis_Data.first) ) |
| 422 |
{ |
| 423 |
if( find_key(ABCaxisLabel, MonoBaseAxis) == eABCaxis(-1) ) |
| 424 |
{ |
| 425 |
return nerror_out_range(param.putLabel(), MonoBaseAxis, __FILE__, __LINE__, __FUNCTION__ ); |
| 426 |
} |
| 427 |
else return ZErrorMessage(); |
| 428 |
} |
| 429 |
else if( IsEqualTag(param.putProperty(), RhomAxis_Data.first) ) |
| 430 |
{ |
| 431 |
if( find_key(RHaxisLabel, RhomAxis) == eRHaxis(-1) ) |
| 432 |
{ |
| 433 |
return nerror_out_range(param.putLabel(), RhomAxis, __FILE__, __LINE__, __FUNCTION__ ); |
| 434 |
} |
| 435 |
else return ZErrorMessage(); |
| 436 |
} |
| 437 |
return I_ReadData::checkData(param); |
| 438 |
} |
| 439 |
|
| 440 |
|
| 441 |
|
| 442 |
ZErrorMessage ControlParam::checkIfDataAreSet(const RWParam_void& param, const Int4& num) const |
| 443 |
{ |
| 444 |
const string Label = param.putLabel(); |
| 445 |
if( IsEqualTag(param.putProperty(), ConvParam_Data.first) ) |
| 446 |
{ |
| 447 |
if( IsADorTOF ) |
| 448 |
{ |
| 449 |
return ZErrorMessage(); |
| 450 |
} |
| 451 |
} |
| 452 |
else if( IsEqualTag(param.putProperty(), PeakShiftParam_Data.first) |
| 453 |
|| IsEqualTag(param.putProperty(), WlengthX_Data.first) ) |
| 454 |
{ |
| 455 |
if( !IsADorTOF ) |
| 456 |
{ |
| 457 |
return ZErrorMessage(); |
| 458 |
} |
| 459 |
} |
| 460 |
else if( IsEqualTag(param.putProperty(), MaxUnitCellEdgeABC_Data.first) ) |
| 461 |
{ |
| 462 |
if( MaxUnitCellEdgeABC < MinUnitCellEdgeABC ) |
| 463 |
{ |
| 464 |
return ZErrorMessage( "<" + MaxUnitCellEdgeABC_Data.first.putLabel() + "> is less than <" + MinUnitCellEdgeABC_Data.first.putLabel() + ">", |
| 465 |
__FILE__, __LINE__, __FUNCTION__); |
| 466 |
} |
| 467 |
} |
| 468 |
|
| 469 |
return I_ReadData::checkIfDataAreSet(param, num); |
| 470 |
} |
| 471 |
|
| 472 |
|
| 473 |
inline Int4 put_automatic_peak_num(const eConographAnalysisMode& search_level, const vector<QData>& qdata, |
| 474 |
const Int4& num_ref_figure_of_merit, const Double& min_length_edge) |
| 475 |
{ |
| 476 |
assert( num_ref_figure_of_merit <= (Int4)qdata.size() ); |
| 477 |
if( qdata.empty() ) return 0; |
| 478 |
return max(num_ref_figure_of_merit, min(48, (Int4)distance( qdata.begin(), |
| 479 |
upper_bound( qdata.begin(), qdata.end(), QData( 10.0 /(min_length_edge*min_length_edge), 0.0 ) ) ) ) ); |
| 480 |
} |
| 481 |
|
| 482 |
|
| 483 |
inline Int4 put_automatic_edge_num(const eConographAnalysisMode& search_level, const Int4& MaxPeakNum) |
| 484 |
{ |
| 485 |
if( search_level == ConographQuickSearch ) return MaxPeakNum * (MaxPeakNum+1) / 3; |
| 486 |
return MaxPeakNum * (MaxPeakNum+1) / 2; |
| 487 |
} |
| 488 |
|
| 489 |
|
| 490 |
inline Int4 put_automatic_node_num(const eConographAnalysisMode& search_level, const Int4& MaxPeakNum) |
| 491 |
{ |
| 492 |
if( search_level == ConographQuickSearch ) return min(MaxPeakNum * (MaxPeakNum+1) * MaxPeakNum * (MaxPeakNum+1) / 9, 64000); |
| 493 |
return min(MaxPeakNum * (MaxPeakNum+1) * (MaxPeakNum+2) * 2 / 3, 32000); |
| 494 |
} |
| 495 |
|
| 496 |
|
| 497 |
inline pair<Double, Double> put_automatic_unit_cell_volume(const vector<QData>& qData, const Int4& MaxPeakNum) |
| 498 |
{ |
| 499 |
Double ans = 1.0/put_maximum_counitcell_volume(qData, 20); |
| 500 |
return pair<Double, Double>(max(5.0, ans), ans*30.0); |
| 501 |
} |
| 502 |
|
| 503 |
|
| 504 |
ZErrorMessage ControlParam::setAutomaticallyComputedParam(const vector<QData>& qData) |
| 505 |
{ |
| 506 |
// Set the automatically calculated number of peaks to utilize for indexing. |
| 507 |
if( this->putNumberOfReflectionsForFigureOfMerit() > (Int4)qData.size() ) |
| 508 |
{ |
| 509 |
this->setNumberOfReflectionsForFigureOfMerit(qData.size()); |
| 510 |
ZLOG_INFO( "\"" + ControlParam::putNumberOfReflectionsForFigureOfMeritLabel() + "\" is more than the number of peaks. It is replaced by the number of peaks.\n" ); |
| 511 |
} |
| 512 |
|
| 513 |
if( this->putStrMaxPeakNum()=="AUTO" ) |
| 514 |
{ |
| 515 |
MaxPeakNum = put_automatic_peak_num( this->putSearchLevel(), qData, NumRefFigureOfMerit, MinLatticePointDistance); |
| 516 |
ZLOG_INFO( "<" + str_MaxPeakNum_Data.first.putLabel() + "> is set to " + num2str<Int4>(MaxPeakNum) + "\n" ); |
| 517 |
} |
| 518 |
else |
| 519 |
{ |
| 520 |
if( this->putMaxPeakNum() > (Int4)qData.size() ) |
| 521 |
{ |
| 522 |
this->setMaxPeakNum(qData.size()); |
| 523 |
ZLOG_INFO( "\"" + str_MaxPeakNum_Data.first.putLabel() + "\" is more than the number of peaks. It is replaced by the number of peaks.\n" ); |
| 524 |
} |
| 525 |
} |
| 526 |
|
| 527 |
if( str_MaxEdgeNum == "AUTO" ) |
| 528 |
{ |
| 529 |
MaxEdgeNum = put_automatic_edge_num( this->putSearchLevel(), this->putMaxPeakNum() ); |
| 530 |
ZLOG_INFO( "<" + str_MaxEdgeNum_Data.first.putLabel() + "> is set to " + num2str(MaxEdgeNum) + ".\n" ); |
| 531 |
} |
| 532 |
|
| 533 |
if( str_MaxNodeNum == "AUTO" ) |
| 534 |
{ |
| 535 |
MaxNodeNum = put_automatic_node_num( this->putSearchLevel(), this->putMaxPeakNum() ); |
| 536 |
ZLOG_INFO( "<" + str_MaxNodeNum_Data.first.putLabel() + "> is set to " + num2str(MaxNodeNum) + ".\n" ); |
| 537 |
} |
| 538 |
|
| 539 |
if( str_MinUnitCellVolume == "AUTO" || str_MaxUnitCellVolume == "AUTO" ) |
| 540 |
{ |
| 541 |
pair<Double, Double> unit_cell_vol_range = put_automatic_unit_cell_volume(qData, this->putMaxPeakNum()); |
| 542 |
if( str_MinUnitCellVolume == "AUTO" ) |
| 543 |
{ |
| 544 |
MinUnitCellVolume = unit_cell_vol_range.first; |
| 545 |
ZLOG_INFO( "<" + putMinUnitCellVolumeLabel() + "> is set to " + num2str(MinUnitCellVolume) + ".\n" ); |
| 546 |
} |
| 547 |
if( str_MaxUnitCellVolume == "AUTO" ) |
| 548 |
{ |
| 549 |
MaxUnitCellVolume = unit_cell_vol_range.second; |
| 550 |
ZLOG_INFO( "<" + putMaxUnitCellVolumeLabel() + "> is set to " + num2str(MaxUnitCellVolume) + ".\n" ); |
| 551 |
} |
| 552 |
} |
| 553 |
|
| 554 |
if( str_MaxNumPeakInRange == "AUTO" ) |
| 555 |
{ |
| 556 |
MaxNumPeakInRange = ifloor( pow(this->putNumberOfReflectionsForFigureOfMerit(), 1.6) ); |
| 557 |
ZLOG_INFO( "<" + str_MaxNumPeakInRange_Data.first.putLabel() + "> is set to " + num2str(MaxNumPeakInRange) + ".\n" ); |
| 558 |
} |
| 559 |
|
| 560 |
if( str_MinNumPeakInRange == "AUTO" ) |
| 561 |
{ |
| 562 |
MinNumPeakInRange = this->putNumberOfReflectionsForFigureOfMerit() * 3 / 5; |
| 563 |
ZLOG_INFO( "<" + str_MinNumPeakInRange_Data.first.putLabel() + "> is set to " + num2str(MinNumPeakInRange) + ".\n" ); |
| 564 |
} |
| 565 |
|
| 566 |
if( MaxNumPeakInRange < MinNumPeakInRange ) |
| 567 |
{ |
| 568 |
return ZErrorMessage("<" + str_MinNumPeakInRange_Data.first.putLabel() + "> : " + num2str<Int4>(MinNumPeakInRange) +'\n' |
| 569 |
+ str_MaxNumPeakInRange_Data.first.putLabel() + "> : " + num2str<Int4>(MaxNumPeakInRange) +'\n' |
| 570 |
+ "<" + str_MaxNumPeakInRange_Data.first.putLabel() + "> is less than <" + str_MinNumPeakInRange_Data.first.putLabel() + ">", __FILE__, __LINE__, __FUNCTION__); |
| 571 |
} |
| 572 |
|
| 573 |
return ZErrorMessage(); |
| 574 |
} |
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