56 |
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#include "applications/staticProps/GofAngle2.hpp" |
57 |
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#include "applications/staticProps/GofXyz.hpp" |
58 |
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#include "applications/staticProps/P2OrderParameter.hpp" |
59 |
+ |
#include "applications/staticProps/RippleOP.hpp" |
60 |
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#include "applications/staticProps/SCDOrderParameter.hpp" |
61 |
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#include "applications/staticProps/DensityPlot.hpp" |
62 |
+ |
#include "applications/staticProps/RhoZ.hpp" |
63 |
+ |
#if defined(HAVE_FFTW_H) || defined(HAVE_DFFTW_H) || defined(HAVE_FFTW3_H) |
64 |
+ |
#include "applications/staticProps/Hxy.hpp" |
65 |
+ |
#endif |
66 |
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|
67 |
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using namespace oopse; |
68 |
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|
82 |
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//get the dumpfile name and meta-data file name |
83 |
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std::string dumpFileName = args_info.input_arg; |
84 |
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|
80 |
– |
std::string mdFileName = dumpFileName.substr(0, dumpFileName.rfind(".")) + ".md"; |
81 |
– |
|
85 |
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|
86 |
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std::string sele1; |
87 |
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std::string sele2; |
109 |
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sele2 = sele2Env; |
110 |
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} else if (args_info.density_given) { |
111 |
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sele2 = "select all"; |
112 |
< |
} else if(!args_info.scd_given && !args_info.density_given) { |
112 |
> |
} else if(!args_info.scd_given && !args_info.density_given && !args_info.slab_density_given) { |
113 |
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sprintf( painCave.errMsg, |
114 |
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"neither --sele2 option nor $OOPSE_SELE2 is set"); |
115 |
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painCave.severity = OOPSE_ERROR; |
145 |
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|
146 |
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//parse md file and set up the system |
147 |
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SimCreator creator; |
148 |
< |
SimInfo* info = creator.createSim(mdFileName); |
148 |
> |
SimInfo* info = creator.createSim(dumpFileName); |
149 |
|
|
150 |
< |
double maxLen; |
150 |
> |
RealType maxLen; |
151 |
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if (args_info.length_given) { |
152 |
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maxLen = args_info.length_arg; |
153 |
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} else { |
176 |
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} |
177 |
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} else if (args_info.p2_given) { |
178 |
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analyser = new P2OrderParameter(info, dumpFileName, sele1, sele2); |
179 |
< |
} else if (args_info.scd_given) { |
179 |
> |
} else if (args_info.rp2_given){ |
180 |
> |
analyser = new RippleOP(info, dumpFileName, sele1, sele2); |
181 |
> |
}else if (args_info.scd_given) { |
182 |
|
if (batchMode) { |
183 |
|
analyser = new SCDOrderParameter(info, dumpFileName, args_info.molname_arg, |
184 |
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args_info.begin_arg, args_info.end_arg); |
188 |
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} |
189 |
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}else if (args_info.density_given) { |
190 |
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analyser= new DensityPlot(info, dumpFileName, sele1, sele2, maxLen, args_info.nrbins_arg); |
191 |
+ |
} else if (args_info.slab_density_given) { |
192 |
+ |
Mat3x3d hmat = info->getSnapshotManager()->getCurrentSnapshot()->getHmat(); |
193 |
+ |
analyser = new RhoZ(info, dumpFileName, sele1, hmat(2, 2), args_info.nrbins_arg); |
194 |
+ |
#if defined(HAVE_FFTW_H) || defined(HAVE_DFFTW_H) || defined(HAVE_FFTW3_H) |
195 |
+ |
}else if (args_info.hxy_given) { |
196 |
+ |
analyser = new Hxy(info, dumpFileName, sele1, args_info.nbins_x_arg, args_info.nbins_y_arg, args_info.nrbins_arg); |
197 |
+ |
#endif |
198 |
|
} |
199 |
|
|
200 |
|
if (args_info.output_given) { |