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1 rtomiyasu 3 /*
2     * The MIT License
3    
4     Conograph (powder auto-indexing program)
5    
6     Copyright (c) <2012> <Ryoko Oishi-Tomiyasu, KEK>
7    
8     Permission is hereby granted, free of charge, to any person obtaining a copy
9     of this software and associated documentation files (the "Software"), to deal
10     in the Software without restriction, including without limitation the rights
11     to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
12     copies of the Software, and to permit persons to whom the Software is
13     furnished to do so, subject to the following conditions:
14    
15     The above copyright notice and this permission notice shall be included in
16     all copies or substantial portions of the Software.
17    
18     THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
19     IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
20     FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
21     AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
22     LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
23     OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN
24     THE SOFTWARE.
25     *
26     */
27     #ifdef _OPENMP
28     #include <omp.h>
29     #endif
30     #include <string>
31     #include "ControlParam.hh"
32     #include "utility_data_structure/qdata.hh"
33     #include "utility_func/zstring.hh"
34     #include "utility_func/zmath.hh"
35     #include "zlog/zlog.hh"
36    
37     const map<eABCaxis, string> ControlParam::ABCaxisLabel = putABCaxisLabel();
38     const map<eRHaxis, string> ControlParam::RHaxisLabel = putRHaxisLabel();
39    
40     static Vec_DP putConvParamRange()
41     {
42     Vec_DP ans(2, 0.0);
43     ans[0] = -I_ReadData::MAX_DP();
44     return ans;
45     }
46    
47     const pair<RWParamProperty, RWParamData<bool> > ControlParam::IsAngleDispersion_Data(
48     RWParamProperty(BOOLFLAG, "IsAngleDispersion"),
49     RWParamData<bool>(true, REPLACE_NONE<bool>, NULL, false, NULL, false, -1, -1) );
50     const pair<RWParamProperty, RWParamData<bool> > ControlParam::OutputSymmetry_Data[NUM_LS]
51     = {
52     pair<RWParamProperty, RWParamData<bool> >(
53     RWParamProperty(BOOLFLAG, "OutputTriclinic"),
54     RWParamData<bool>(true, REPLACE_NONE<bool>, NULL, false, NULL, false, -1, -1) ),
55     pair<RWParamProperty, RWParamData<bool> >(
56     RWParamProperty(BOOLFLAG, "OutputMonoclinicP"),
57     RWParamData<bool>(true, REPLACE_NONE<bool>, NULL, false, NULL, false, -1, -1) ),
58     pair<RWParamProperty, RWParamData<bool> >(
59     RWParamProperty(BOOLFLAG, "OutputMonoclinicB"),
60     RWParamData<bool>(true, REPLACE_NONE<bool>, NULL, false, NULL, false, -1, -1) ),
61     pair<RWParamProperty, RWParamData<bool> >(
62     RWParamProperty(BOOLFLAG, "OutputOrthorhombicP"),
63     RWParamData<bool>(true, REPLACE_NONE<bool>, NULL, false, NULL, false, -1, -1) ),
64     pair<RWParamProperty, RWParamData<bool> >(
65 rtomiyasu 9 RWParamProperty(BOOLFLAG, "OutputOrthorhombicC"),
66 rtomiyasu 3 RWParamData<bool>(true, REPLACE_NONE<bool>, NULL, false, NULL, false, -1, -1) ),
67     pair<RWParamProperty, RWParamData<bool> >(
68     RWParamProperty(BOOLFLAG, "OutputOrthorhombicI"),
69     RWParamData<bool>(true, REPLACE_NONE<bool>, NULL, false, NULL, false, -1, -1) ),
70     pair<RWParamProperty, RWParamData<bool> >(
71     RWParamProperty(BOOLFLAG, "OutputOrthorhombicF"),
72     RWParamData<bool>(true, REPLACE_NONE<bool>, NULL, false, NULL, false, -1, -1) ),
73     pair<RWParamProperty, RWParamData<bool> >(
74     RWParamProperty(BOOLFLAG, "OutputTetragonalP"),
75     RWParamData<bool>(true, REPLACE_NONE<bool>, NULL, false, NULL, false, -1, -1) ),
76     pair<RWParamProperty, RWParamData<bool> >(
77     RWParamProperty(BOOLFLAG, "OutputTetragonalI"),
78     RWParamData<bool>(true, REPLACE_NONE<bool>, NULL, false, NULL, false, -1, -1) ),
79     pair<RWParamProperty, RWParamData<bool> >(
80     RWParamProperty(BOOLFLAG, "OutputRhombohedral"),
81     RWParamData<bool>(true, REPLACE_NONE<bool>, NULL, false, NULL, false, -1, -1) ),
82     pair<RWParamProperty, RWParamData<bool> >(
83     RWParamProperty(BOOLFLAG, "OutputHexagonal"),
84     RWParamData<bool>(true, REPLACE_NONE<bool>, NULL, false, NULL, false, -1, -1) ),
85     pair<RWParamProperty, RWParamData<bool> >(
86     RWParamProperty(BOOLFLAG, "OutputCubicP"),
87     RWParamData<bool>(true, REPLACE_NONE<bool>, NULL, false, NULL, false, -1, -1) ),
88     pair<RWParamProperty, RWParamData<bool> >(
89     RWParamProperty(BOOLFLAG, "OutputCubicI"),
90     RWParamData<bool>(true, REPLACE_NONE<bool>, NULL, false, NULL, false, -1, -1) ),
91     pair<RWParamProperty, RWParamData<bool> >(
92     RWParamProperty(BOOLFLAG, "OutputCubicF"),
93     RWParamData<bool>(true, REPLACE_NONE<bool>, NULL, false, NULL, false, -1, -1) )
94     };
95    
96     inline Vec_DP put_initial_conv_param()
97     {
98     Vec_DP ans(3,0.0);
99     ans[1] = 1.0;
100     return ans;
101     }
102    
103     const pair<RWParamProperty, RWParamData<Vec_DP> > ControlParam::ConvParam_Data(
104     RWParamProperty(DARRAY, "ConversionParameters"),
105     RWParamData<Vec_DP>(put_initial_conv_param(), REPLACE_VECTOR_NONE<Double>, GTVec<Double>, putConvParamRange(), NULL, Vec_DP(), 2, 6) );
106     const pair<RWParamProperty, RWParamData<Vec_DP> > ControlParam::PeakShiftParam_Data(
107 rtomiyasu 9 RWParamProperty(DARRAY, "ZeroPointShiftParameter"),
108 rtomiyasu 3 RWParamData<Vec_DP>(Vec_DP(1,0.0), REPLACE_VECTOR_NONE<Double>, NULL, Vec_DP(), NULL, Vec_DP(), 1, 1) );
109     const pair<RWParamProperty, RWParamData<Double> > ControlParam::WlengthX_Data(
110     RWParamProperty(DVALUE, "WaveLength"),
111     RWParamData<Double>(1.54056, REPLACE_NONE<Double>, GT<Double>, 0.0, NULL, MAX_DP(), -1, -1) );
112    
113    
114     const pair<RWParamProperty, RWParamData<string> > ControlParam::str_MaxPeakNum_Data(
115     RWParamProperty(STRVALUE, "MaxNumberOfPeaks"),
116     RWParamData<string>("AUTO", REPLACE_NONE<string>, NULL, "", NULL, "", -1, -1) );
117     const pair<RWParamProperty, RWParamData<Int4> > ControlParam::NumRefFigureOfMerit_Data(
118     RWParamProperty(INT4VALUE, "MaxNumberOfPeaksForFOM"),
119     RWParamData<Int4>(20, REPLACE_NONE<Int4>, GE<Int4>, 1, NULL, MAX_INT(), -1, -1) ); // 20 <= param < INF.
120     const pair<RWParamProperty, RWParamData<string> > ControlParam::str_MaxEdgeNum_Data(
121     RWParamProperty(STRVALUE, "MaxNumberOfTwoDimTopographs"),
122     RWParamData<string>("AUTO", REPLACE_NONE<string>, NULL, "", NULL, "", -1, -1) ); // 0 < param < INF.
123     const pair<RWParamProperty, RWParamData<string> > ControlParam::str_MaxNodeNum_Data(
124     RWParamProperty(STRVALUE, "MaxNumberOfLatticeCandidates"),
125     RWParamData<string>("AUTO", REPLACE_NONE<string>, NULL, "", NULL, "", -1, -1) ); // 0 < param < INF.
126     const pair<RWParamProperty, RWParamData<string> > ControlParam::str_MaxNumPeakInRange_Data(
127     RWParamProperty(STRVALUE, "MaxNumberOfMillerIndicesInRange"),
128     RWParamData<string>("AUTO", REPLACE_NONE<string>, NULL, "", NULL, "", -1, -1) );
129     const pair<RWParamProperty, RWParamData<string> > ControlParam::str_MinNumPeakInRange_Data(
130     RWParamProperty(STRVALUE, "MinNumberOfMillerIndicesInRange"),
131     RWParamData<string>("AUTO", REPLACE_NONE<string>, NULL, "", NULL, "", -1, -1) ); // 0.0 <= param <= 1.0.
132     const pair<RWParamProperty, RWParamData<Double> > ControlParam::MinFOM_Data(
133     RWParamProperty(DVALUE, "MinFOM"),
134     RWParamData<Double>(3.0, REPLACE_NONE<Double>, GE<Double>, 0.0, NULL, MAX_DP(), -1, -1) ); // 0 <= param < INF.
135     const pair<RWParamProperty, RWParamData<string> > ControlParam::str_MaxUnitCellVolume_Data(
136     RWParamProperty(STRVALUE, "MaxPrimitiveUnitCellVolume"),
137     RWParamData<string>("AUTO", REPLACE_NONE<string>, NULL, "", NULL, "", -1, -1) ); // 0 <= param < INF.
138     const pair<RWParamProperty, RWParamData<string> > ControlParam::str_MinUnitCellVolume_Data(
139     RWParamProperty(STRVALUE, "MinPrimitiveUnitCellVolume"),
140     RWParamData<string>("AUTO", REPLACE_NONE<string>, NULL, "", NULL, "", -1, -1) ); // 0 <= param < INF.
141     const pair<RWParamProperty, RWParamData<Double> > ControlParam::MinUnitCellEdgeABC_Data(
142     RWParamProperty(DVALUE, "MinUnitCellEdgeABC"),
143     RWParamData<Double>(0.0, REPLACE_NONE<Double>, GE<Double>, 0.0, NULL, MAX_DP(), -1, -1) ); // 0 <= param < INF.
144     const pair<RWParamProperty, RWParamData<Double> > ControlParam::MaxUnitCellEdgeABC_Data(
145     RWParamProperty(DVALUE, "MaxUnitCellEdgeABC"),
146     RWParamData<Double>(1000.0, REPLACE_MAX<Double>, GT<Double>, 0.0, NULL, MAX_DP(), -1, -1) ); // 0 <= param < INF.
147     const pair<RWParamProperty, RWParamData<Double> > ControlParam::CVForLinearSum_Data(
148     RWParamProperty(DVALUE, "CriticalValueForLinearSum"),
149     RWParamData<Double>(1.0, REPLACE_NONE<Double>, GT<Double>, 0.0, NULL, MAX_DP(), -1, -1) ); // 0 < param < INF.
150     const pair<RWParamProperty, RWParamData<Double> > ControlParam::Resol_Data(
151     RWParamProperty(DVALUE, "Resolution"),
152     RWParamData<Double>(0.03, REPLACE_NONE<Double>, GE<Double>, 0.0, LE<Double>, 0.25, -1, -1) ); // 0 <= param < INF.
153    
154     const pair<RWParamProperty, RWParamData<Int4> > ControlParam::SearchLevel_Data(
155     RWParamProperty(INT4VALUE, "SearchLevel"),
156     RWParamData<Int4>((Int4)ConographQuickSearch, REPLACE_NONE<Int4>, GE<Int4>, (Int4)ConographQuickSearch, LE<Int4>, (Int4)ConographRegularSearch, -1, -1) );
157    
158     const pair<RWParamProperty, RWParamData<string> > ControlParam::MonoBaseAxis_Data(
159 rtomiyasu 9 RWParamProperty(STRVALUE, "AxisForMonoclinicSymmetry"),
160 rtomiyasu 3 RWParamData<string>("B", REPLACE_NONE<string>, NULL, "", NULL, "", -1, -1) );
161     const pair<RWParamProperty, RWParamData<string> > ControlParam::RhomAxis_Data(
162     RWParamProperty(STRVALUE, "AxisForRhombohedralSymmetry"),
163     RWParamData<string>("Hexagonal", REPLACE_NONE<string>, NULL, "", NULL, "", -1, -1) );
164     const pair<RWParamProperty, RWParamData<Double> > ControlParam::ThresholdNormM_Data(
165     RWParamProperty(DVALUE, "ThresholdOnNormM"),
166     RWParamData<Double>(1.9, REPLACE_NONE<Double>, GE<Double>, 0.0, NULL, MAX_DP(), -1, -1) ); // 0 <= param < INF.
167     const pair<RWParamProperty, RWParamData<Double> > ControlParam::ThresholdRevM_Data(
168     RWParamProperty(DVALUE, "ThresholdOnRevM"),
169     RWParamData<Double>(0.9, REPLACE_NONE<Double>, GE<Double>, 0.0, NULL, MAX_DP(), -1, -1) ); // 0 <= param < INF.
170     const pair<RWParamProperty, RWParamData<Double> > ControlParam::MinLatticePointDistance_Data(
171     RWParamProperty(DVALUE, "MinDistanceBetweenLatticePoints"),
172     RWParamData<Double>(2.0, REPLACE_NONE<Double>, GE<Double>, 0.0, NULL, MAX_DP(), -1, -1) ); // 0 <= param < INF.
173    
174    
175     ControlParam::ControlParam()
176 rtomiyasu 6 :
177     #ifdef _OPENMP
178     NumCores_Data(RWParamProperty(INT4VALUE, "NumberOfThreadsToUse"),
179     RWParamData<Int4>(max(1, omp_get_max_threads()-1), REPLACE_MAX_THREAD, GE<Int4>, 1, NULL, MAX_INT(), -1, -1) ),
180     #else
181     NumCores_Data(RWParamProperty(INT4VALUE, "NumberOfThreadsToUse"),
182     RWParamData<Int4>(1, REPLACE_MAX_THREAD, GE<Int4>, 1, NULL, MAX_INT(), -1, -1) ),
183     #endif
184     IsADorTOF(IsAngleDispersion_Data.second.initial_value),
185 rtomiyasu 3 ConvParam(ConvParam_Data.second.initial_value),
186     PeakShiftParam(PeakShiftParam_Data.second.initial_value),
187     WlengthX(WlengthX_Data.second.initial_value),
188     SearchLevel(SearchLevel_Data.second.initial_value),
189     MaxPeakNum(0),
190     MaxEdgeNum(0),
191     MaxNodeNum(0),
192     MinUnitCellVolume(0.0),
193     MaxUnitCellVolume(0.0),
194     CVForLinearSum(CVForLinearSum_Data.second.initial_value),
195     NumRefFigureOfMerit(NumRefFigureOfMerit_Data.second.initial_value),
196     MaxNumPeakInRange(0),
197     MinNumPeakInRange(0),
198     MinUnitCellEdgeABC(MinUnitCellEdgeABC_Data.second.initial_value),
199     MaxUnitCellEdgeABC(MaxUnitCellEdgeABC_Data.second.initial_value),
200     MinFOM(MinFOM_Data.second.initial_value),
201     Resol(Resol_Data.second.initial_value),
202     NumCores(NumCores_Data.second.initial_value),
203     MonoBaseAxis(MonoBaseAxis_Data.second.initial_value),
204     RhomAxis(RhomAxis_Data.second.initial_value),
205     ThresholdNormM(ThresholdNormM_Data.second.initial_value),
206     ThresholdRevM(ThresholdRevM_Data.second.initial_value),
207     MinLatticePointDistance(MinLatticePointDistance_Data.second.initial_value),
208     str_MaxPeakNum(str_MaxPeakNum_Data.second.initial_value),
209     str_MaxEdgeNum(str_MaxEdgeNum_Data.second.initial_value),
210     str_MaxNodeNum(str_MaxNodeNum_Data.second.initial_value),
211     str_MinUnitCellVolume(str_MinUnitCellVolume_Data.second.initial_value),
212     str_MaxUnitCellVolume(str_MaxUnitCellVolume_Data.second.initial_value),
213     str_MaxNumPeakInRange(str_MaxNumPeakInRange_Data.second.initial_value),
214     str_MinNumPeakInRange(str_MinNumPeakInRange_Data.second.initial_value)
215     {
216     for(Int4 i=0; i<NUM_LS; i++)
217     {
218     OutputSymmetry[i] = OutputSymmetry_Data[i].second.initial_value;
219     }
220     }
221    
222    
223     ControlParam::~ControlParam()
224     {
225     }
226    
227    
228     const string& ControlParam::putTagLabel() const
229     {
230     static const string label = "ConographParameters";
231     return label;
232     }
233    
234    
235     ZErrorMessageReadingFile ControlParam::readFile(const string& filename, const string& file_label)
236     {
237     ZErrorMessageReadingFile zerr = I_ReadData::readFile(filename, file_label);
238     if( IsAngleDispersion() ) ConvParam.clear();
239     else PeakShiftParam.clear();
240    
241     if( zerr.putErrorType() != ZErrorNoError ) return zerr;
242     if( str_MaxPeakNum!="AUTO" )
243     {
244     if( str_MaxPeakNum=="MAX" )
245     {
246     MaxPeakNum = numeric_limits<Int4>::max();
247     }
248     else
249     {
250     istringstream iss( str_MaxPeakNum );
251     iss >> MaxPeakNum;
252     if( iss.fail() ) return ZErrorMessageReadingFile( filename, ZErrorMessage(ZErrorFileFormatBroken, "The string cannot be replaced for <" + str_MaxPeakNum_Data.first.putLabel() + ">:"+str_MaxPeakNum, __FILE__, __LINE__, __FUNCTION__) );
253     if( MaxPeakNum < 3 )
254     {
255     return ZErrorMessageReadingFile( filename, ZErrorMessage("<"+ str_MaxPeakNum_Data.first.putLabel() + "> is too small: "+num2str<Int4>(MaxPeakNum), __FILE__, __LINE__, __FUNCTION__) );
256     }
257     else if( MaxPeakNum > 2000 )
258     {
259     return ZErrorMessageReadingFile( filename, ZErrorMessage("<"+ str_MaxPeakNum_Data.first.putLabel() + "> is too large: "+num2str<Int4>(MaxPeakNum), __FILE__, __LINE__, __FUNCTION__) );
260     }
261     }
262     }
263    
264     if( str_MaxEdgeNum != "AUTO" )
265     {
266     if( str_MaxEdgeNum=="MAX" )
267     {
268     MaxEdgeNum = numeric_limits<Int4>::max();
269     }
270     else
271     {
272     istringstream iss( str_MaxEdgeNum );
273     iss >> MaxEdgeNum;
274     if( iss.fail() ) return ZErrorMessageReadingFile(filename, ZErrorMessage(ZErrorFileFormatBroken, "The string cannot be replaced for <" + str_MaxEdgeNum_Data.first.putLabel() + ">: "+str_MaxEdgeNum, __FILE__, __LINE__, __FUNCTION__) );
275     if( MaxEdgeNum < 1 )
276     {
277     return ZErrorMessageReadingFile(filename, nerror_arg("<"+ str_MaxEdgeNum_Data.first.putLabel() + "> is too small: "+num2str<Int4>(MaxEdgeNum), __FILE__, __LINE__, __FUNCTION__) );
278     }
279     }
280     }
281    
282     if( str_MaxNodeNum != "AUTO" )
283     {
284     if( str_MaxNodeNum=="MAX" )
285     {
286     MaxNodeNum = numeric_limits<Int4>::max();
287     }
288     else
289     {
290     istringstream iss( str_MaxNodeNum );
291     iss >> MaxNodeNum;
292     if( iss.fail() ) return ZErrorMessageReadingFile(filename, ZErrorMessage(ZErrorFileFormatBroken, "The string in <" + str_MaxNodeNum_Data.first.putLabel() + "> is not replaced: "+str_MaxNodeNum, __FILE__, __LINE__, __FUNCTION__) );
293     if( MaxNodeNum < 1 )
294     {
295     return ZErrorMessageReadingFile(filename, nerror_arg("<"+ str_MaxNodeNum_Data.first.putLabel() + "> is too small: "+num2str<Int4>(MaxNodeNum), __FILE__, __LINE__, __FUNCTION__) );
296     }
297     }
298     }
299    
300     if( str_MinUnitCellVolume != "AUTO" )
301     {
302     istringstream iss( str_MinUnitCellVolume );
303     iss >> MinUnitCellVolume;
304     if( iss.fail() ) return ZErrorMessageReadingFile(filename, ZErrorMessage(ZErrorFileFormatBroken, "The string cannot be replaced for <" + putMinUnitCellVolumeLabel() + ">: "+str_MinUnitCellVolume, __FILE__, __LINE__, __FUNCTION__) );
305     if( MinUnitCellVolume < 1.0 )
306     {
307     return ZErrorMessageReadingFile(filename, nerror_arg("<"+ putMinUnitCellVolumeLabel() + "> is less than 1: "+num2str<Double>(MinUnitCellVolume), __FILE__, __LINE__, __FUNCTION__) );
308     }
309     }
310    
311     if( str_MaxUnitCellVolume != "AUTO" )
312     {
313     istringstream iss( str_MaxUnitCellVolume );
314     iss >> MaxUnitCellVolume;
315     if( iss.fail() ) return ZErrorMessageReadingFile(filename, ZErrorMessage(ZErrorFileFormatBroken, "The string cannot be replaced for <" + putMaxUnitCellVolumeLabel() + ">: "+str_MaxUnitCellVolume, __FILE__, __LINE__, __FUNCTION__) );
316     if( MaxUnitCellVolume <= MinUnitCellVolume )
317     {
318     return ZErrorMessageReadingFile(filename, nerror_arg("<"+ putMaxUnitCellVolumeLabel() + "> is not larger than <"+ putMinUnitCellVolumeLabel() + "> : "+num2str<Double>(MaxUnitCellVolume), __FILE__, __LINE__, __FUNCTION__) );
319     }
320     }
321    
322     if( str_MaxNumPeakInRange != "AUTO" )
323     {
324     if( str_MaxNumPeakInRange =="MAX" )
325     {
326     MaxNumPeakInRange = numeric_limits<Int4>::max();
327     }
328     else
329     {
330     istringstream iss( str_MaxNumPeakInRange );
331     iss >> MaxNumPeakInRange;
332     if( iss.fail() ) return ZErrorMessageReadingFile(filename, ZErrorMessage(ZErrorFileFormatBroken, "The string cannot be replaced for <" + str_MaxNumPeakInRange_Data.first.putLabel() + ">: "+str_MaxNumPeakInRange, __FILE__, __LINE__, __FUNCTION__) );
333     if( MaxNumPeakInRange < 1 )
334     {
335     return ZErrorMessageReadingFile(filename, ZErrorMessage("<"+ str_MaxNumPeakInRange_Data.first.putLabel() + "> is less than 1: "+num2str<Double>(MaxNumPeakInRange), __FILE__, __LINE__, __FUNCTION__) );
336     }
337     }
338     }
339    
340     if( str_MinNumPeakInRange != "AUTO" )
341     {
342     istringstream iss( str_MinNumPeakInRange );
343     iss >> MinNumPeakInRange;
344     if( iss.fail() ) return ZErrorMessageReadingFile(filename, ZErrorMessage(ZErrorFileFormatBroken, "The string cannot be replaced for <" + str_MinNumPeakInRange_Data.first.putLabel() + ">: "+str_MinNumPeakInRange, __FILE__, __LINE__, __FUNCTION__) );
345     if( MinNumPeakInRange < 1 )
346     {
347     return ZErrorMessageReadingFile(filename, ZErrorMessage("<"+ str_MinNumPeakInRange_Data.first.putLabel() + "> is less than 1: "+num2str<Double>(MinNumPeakInRange), __FILE__, __LINE__, __FUNCTION__) );
348     }
349    
350     if( str_MaxNumPeakInRange != "AUTO" && MaxNumPeakInRange < MinNumPeakInRange )
351     {
352     return ZErrorMessageReadingFile(filename, ZErrorMessage( "<" + str_MaxNumPeakInRange_Data.first.putLabel() + "> is less than <" + str_MinNumPeakInRange_Data.first.putLabel() + ">",
353     __FILE__, __LINE__, __FUNCTION__) );
354     }
355     }
356    
357     return ZErrorMessageReadingFile();
358     }
359    
360    
361    
362     void ControlParam::setData(const RWParamProperty& parent_prop,
363     vector<RWParam_void>& tray)
364     {
365     if( parent_prop.putLabel() == this->putTagLabel() )
366     {
367     tray.push_back( RWParam_void(IsAngleDispersion_Data, &IsADorTOF) );
368     for(Int4 i=0; i<NUM_LS; i++)
369     {
370     tray.push_back( RWParam_void(OutputSymmetry_Data[i], &OutputSymmetry[i]) );
371     }
372     tray.push_back( RWParam_void(ConvParam_Data, &ConvParam) );
373     tray.push_back( RWParam_void(PeakShiftParam_Data, &PeakShiftParam) );
374     tray.push_back( RWParam_void(WlengthX_Data, &WlengthX) );
375     tray.push_back( RWParam_void(Resol_Data, &Resol) );
376     tray.push_back( RWParam_void(CVForLinearSum_Data, &CVForLinearSum) );
377     tray.push_back( RWParam_void(str_MaxPeakNum_Data, &str_MaxPeakNum) );
378     tray.push_back( RWParam_void(str_MaxEdgeNum_Data, &str_MaxEdgeNum) );
379     tray.push_back( RWParam_void(str_MaxNodeNum_Data, &str_MaxNodeNum) );
380     tray.push_back( RWParam_void(str_MinUnitCellVolume_Data, &str_MinUnitCellVolume) );
381     tray.push_back( RWParam_void(str_MaxUnitCellVolume_Data, &str_MaxUnitCellVolume) );
382    
383     tray.push_back( RWParam_void(MinUnitCellEdgeABC_Data, &MinUnitCellEdgeABC) );
384     tray.push_back( RWParam_void(MaxUnitCellEdgeABC_Data, &MaxUnitCellEdgeABC) );
385     tray.push_back( RWParam_void(MinFOM_Data, &MinFOM) );
386     tray.push_back( RWParam_void(str_MaxNumPeakInRange_Data, &str_MaxNumPeakInRange) );
387     tray.push_back( RWParam_void(str_MinNumPeakInRange_Data, &str_MinNumPeakInRange) );
388     tray.push_back( RWParam_void(NumRefFigureOfMerit_Data, &NumRefFigureOfMerit) );
389    
390     tray.push_back( RWParam_void(SearchLevel_Data, &SearchLevel) );
391     tray.push_back( RWParam_void(NumCores_Data, &NumCores) );
392     tray.push_back( RWParam_void(MonoBaseAxis_Data, &MonoBaseAxis) );
393     tray.push_back( RWParam_void(RhomAxis_Data, &RhomAxis) );
394     tray.push_back( RWParam_void(ThresholdNormM_Data, &ThresholdNormM) );
395     tray.push_back( RWParam_void(ThresholdRevM_Data, &ThresholdRevM) );
396     tray.push_back( RWParam_void(MinLatticePointDistance_Data, &MinLatticePointDistance) );
397     }
398     }
399    
400    
401     ZErrorMessage ControlParam::checkData(const RWParam_void& param) const
402     {
403     const string Label = param.putLabel();
404     if( IsEqualTag(param.putProperty(), ConvParam_Data.first ) )
405     {
406     if( IsADorTOF )
407     {
408     return ZErrorMessage();
409     }
410     }
411     else if( IsEqualTag(param.putProperty(), PeakShiftParam_Data.first)
412     || IsEqualTag(param.putProperty(), WlengthX_Data.first) )
413     {
414     if( !IsADorTOF )
415     {
416     return ZErrorMessage();
417     }
418     }
419     else if( IsEqualTag(param.putProperty(), MonoBaseAxis_Data.first) )
420     {
421     if( find_key(ABCaxisLabel, MonoBaseAxis) == eABCaxis(-1) )
422     {
423     return nerror_out_range(param.putLabel(), MonoBaseAxis, __FILE__, __LINE__, __FUNCTION__ );
424     }
425     else return ZErrorMessage();
426     }
427     else if( IsEqualTag(param.putProperty(), RhomAxis_Data.first) )
428     {
429     if( find_key(RHaxisLabel, RhomAxis) == eRHaxis(-1) )
430     {
431     return nerror_out_range(param.putLabel(), RhomAxis, __FILE__, __LINE__, __FUNCTION__ );
432     }
433     else return ZErrorMessage();
434     }
435     return I_ReadData::checkData(param);
436     }
437    
438    
439    
440     ZErrorMessage ControlParam::checkIfDataAreSet(const RWParam_void& param, const Int4& num) const
441     {
442     const string Label = param.putLabel();
443     if( IsEqualTag(param.putProperty(), ConvParam_Data.first) )
444     {
445     if( IsADorTOF )
446     {
447     return ZErrorMessage();
448     }
449     }
450     else if( IsEqualTag(param.putProperty(), PeakShiftParam_Data.first)
451     || IsEqualTag(param.putProperty(), WlengthX_Data.first) )
452     {
453     if( !IsADorTOF )
454     {
455     return ZErrorMessage();
456     }
457     }
458     else if( IsEqualTag(param.putProperty(), MaxUnitCellEdgeABC_Data.first) )
459     {
460     if( MaxUnitCellEdgeABC < MinUnitCellEdgeABC )
461     {
462     return ZErrorMessage( "<" + MaxUnitCellEdgeABC_Data.first.putLabel() + "> is less than <" + MinUnitCellEdgeABC_Data.first.putLabel() + ">",
463     __FILE__, __LINE__, __FUNCTION__);
464     }
465     }
466    
467     return I_ReadData::checkIfDataAreSet(param, num);
468     }
469    
470    
471     inline Int4 put_automatic_peak_num(const eConographAnalysisMode& search_level, const vector<QData>& qdata,
472     const Int4& num_ref_figure_of_merit, const Double& min_length_edge)
473     {
474     assert( num_ref_figure_of_merit <= (Int4)qdata.size() );
475     if( qdata.empty() ) return 0;
476     return max(num_ref_figure_of_merit, min(48, (Int4)distance( qdata.begin(),
477     upper_bound( qdata.begin(), qdata.end(), QData( 10.0 /(min_length_edge*min_length_edge), 0.0 ) ) ) ) );
478     }
479    
480    
481     inline Int4 put_automatic_edge_num(const eConographAnalysisMode& search_level, const Int4& MaxPeakNum)
482     {
483     if( search_level == ConographQuickSearch ) return MaxPeakNum * (MaxPeakNum+1) / 3;
484     return MaxPeakNum * (MaxPeakNum+1) / 2;
485     }
486    
487    
488     inline Int4 put_automatic_node_num(const eConographAnalysisMode& search_level, const Int4& MaxPeakNum)
489     {
490     if( search_level == ConographQuickSearch ) return min(MaxPeakNum * (MaxPeakNum+1) * MaxPeakNum * (MaxPeakNum+1) / 9, 64000);
491     return min(MaxPeakNum * (MaxPeakNum+1) * (MaxPeakNum+2) * 2 / 3, 32000);
492     }
493    
494    
495     inline pair<Double, Double> put_automatic_unit_cell_volume(const vector<QData>& qData, const Int4& MaxPeakNum)
496     {
497     Double ans = 1.0/put_maximum_counitcell_volume(qData, 20);
498     return pair<Double, Double>(max(5.0, ans), ans*30.0);
499     }
500    
501    
502     ZErrorMessage ControlParam::setAutomaticallyComputedParam(const vector<QData>& qData)
503     {
504     // Set the automatically calculated number of peaks to utilize for indexing.
505     if( this->putNumberOfReflectionsForFigureOfMerit() > (Int4)qData.size() )
506     {
507     this->setNumberOfReflectionsForFigureOfMerit(qData.size());
508     ZLOG_INFO( "\"" + ControlParam::putNumberOfReflectionsForFigureOfMeritLabel() + "\" is more than the number of peaks. It is replaced by the number of peaks.\n" );
509     }
510    
511     if( this->putStrMaxPeakNum()=="AUTO" )
512     {
513     MaxPeakNum = put_automatic_peak_num( this->putSearchLevel(), qData, NumRefFigureOfMerit, MinLatticePointDistance);
514     ZLOG_INFO( "<" + str_MaxPeakNum_Data.first.putLabel() + "> is set to " + num2str<Int4>(MaxPeakNum) + "\n" );
515     }
516     else
517     {
518     if( this->putMaxPeakNum() > (Int4)qData.size() )
519     {
520     this->setMaxPeakNum(qData.size());
521     ZLOG_INFO( "\"" + str_MaxPeakNum_Data.first.putLabel() + "\" is more than the number of peaks. It is replaced by the number of peaks.\n" );
522     }
523     }
524    
525     if( str_MaxEdgeNum == "AUTO" )
526     {
527     MaxEdgeNum = put_automatic_edge_num( this->putSearchLevel(), this->putMaxPeakNum() );
528     ZLOG_INFO( "<" + str_MaxEdgeNum_Data.first.putLabel() + "> is set to " + num2str(MaxEdgeNum) + ".\n" );
529     }
530    
531     if( str_MaxNodeNum == "AUTO" )
532     {
533     MaxNodeNum = put_automatic_node_num( this->putSearchLevel(), this->putMaxPeakNum() );
534     ZLOG_INFO( "<" + str_MaxNodeNum_Data.first.putLabel() + "> is set to " + num2str(MaxNodeNum) + ".\n" );
535     }
536    
537     if( str_MinUnitCellVolume == "AUTO" || str_MaxUnitCellVolume == "AUTO" )
538     {
539     pair<Double, Double> unit_cell_vol_range = put_automatic_unit_cell_volume(qData, this->putMaxPeakNum());
540     if( str_MinUnitCellVolume == "AUTO" )
541     {
542     MinUnitCellVolume = unit_cell_vol_range.first;
543     ZLOG_INFO( "<" + putMinUnitCellVolumeLabel() + "> is set to " + num2str(MinUnitCellVolume) + ".\n" );
544     }
545     if( str_MaxUnitCellVolume == "AUTO" )
546     {
547     MaxUnitCellVolume = unit_cell_vol_range.second;
548     ZLOG_INFO( "<" + putMaxUnitCellVolumeLabel() + "> is set to " + num2str(MaxUnitCellVolume) + ".\n" );
549     }
550     }
551    
552     if( str_MaxNumPeakInRange == "AUTO" )
553     {
554     MaxNumPeakInRange = ifloor( pow(this->putNumberOfReflectionsForFigureOfMerit(), 1.6) );
555     ZLOG_INFO( "<" + str_MaxNumPeakInRange_Data.first.putLabel() + "> is set to " + num2str(MaxNumPeakInRange) + ".\n" );
556     }
557    
558     if( str_MinNumPeakInRange == "AUTO" )
559     {
560     MinNumPeakInRange = this->putNumberOfReflectionsForFigureOfMerit() * 3 / 5;
561     ZLOG_INFO( "<" + str_MinNumPeakInRange_Data.first.putLabel() + "> is set to " + num2str(MinNumPeakInRange) + ".\n" );
562     }
563    
564     if( MaxNumPeakInRange < MinNumPeakInRange )
565     {
566     return ZErrorMessage("<" + str_MinNumPeakInRange_Data.first.putLabel() + "> : " + num2str<Int4>(MinNumPeakInRange) +'\n'
567     + str_MaxNumPeakInRange_Data.first.putLabel() + "> : " + num2str<Int4>(MaxNumPeakInRange) +'\n'
568     + "<" + str_MaxNumPeakInRange_Data.first.putLabel() + "> is less than <" + str_MinNumPeakInRange_Data.first.putLabel() + ">", __FILE__, __LINE__, __FUNCTION__);
569     }
570    
571     return ZErrorMessage();
572     }
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