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#include "applications/sequentialProps/SequentialPropsCmd.h" |
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#include "applications/sequentialProps/SequentialAnalyzer.hpp" |
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#include "applications/sequentialProps/DensityAnalyzer.hpp" |
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#include "applications/sequentialProps/CenterOfMass.hpp" |
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#include "applications/sequentialProps/ContactAngle1.hpp" |
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#include "applications/sequentialProps/ContactAngle2.hpp" |
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using namespace OpenMD; |
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SimCreator creator; |
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SimInfo* info = creator.createSim(dumpFileName, false); |
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SequentialAnalyzer* analyzer; |
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if(args_info.density_given){ |
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analyzer = new DensityAnalyzer(info, dumpFileName, sele1); |
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SequentialAnalyzer* analyzer = NULL; |
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if(args_info.com_given){ |
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analyzer = new CenterOfMass(info, dumpFileName, sele1); |
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} else if(args_info.ca1_given){ |
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RealType solidZ(0.0); |
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if (args_info.referenceZ_given) |
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solidZ = args_info.referenceZ_arg; |
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else { |
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sprintf( painCave.errMsg, |
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"--referenceZ must be set if --ca1 is used\n"); |
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painCave.severity = OPENMD_ERROR; |
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painCave.isFatal = 1; |
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simError(); |
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} |
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RealType dropletR(0.0); |
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if (args_info.dropletR_given) |
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dropletR = args_info.dropletR_arg; |
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else { |
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sprintf( painCave.errMsg, |
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"--dropletR must be set if --ca1 is used\n"); |
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painCave.severity = OPENMD_ERROR; |
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painCave.isFatal = 1; |
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simError(); |
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} |
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analyzer = new ContactAngle1(info, dumpFileName, sele1, solidZ, dropletR); |
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} else if(args_info.ca2_given){ |
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RealType solidZ(0.0); |
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if (args_info.referenceZ_given) |
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solidZ = args_info.referenceZ_arg; |
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else { |
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sprintf( painCave.errMsg, |
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"--referenceZ must be set if --ca2 is used\n"); |
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painCave.severity = OPENMD_ERROR; |
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painCave.isFatal = 1; |
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simError(); |
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} |
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RealType threshDens(0.0); |
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if (args_info.threshDens_given) |
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threshDens = args_info.threshDens_arg; |
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else { |
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sprintf( painCave.errMsg, |
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"--threshDens must be set if --ca2 is used\n"); |
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painCave.severity = OPENMD_ERROR; |
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painCave.isFatal = 1; |
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simError(); |
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} |
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RealType bufferLength(0.0); |
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if (args_info.bufferLength_given) |
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bufferLength = args_info.bufferLength_arg; |
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else { |
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sprintf( painCave.errMsg, |
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"--bufferLength must be set if --ca2 is used\n"); |
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painCave.severity = OPENMD_ERROR; |
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painCave.isFatal = 1; |
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simError(); |
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} |
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analyzer = new ContactAngle2(info, dumpFileName, sele1, solidZ, |
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threshDens, bufferLength, args_info.nbins_arg, |
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args_info.nbins_z_arg); |
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} |
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if (args_info.output_given) { |
