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#include "applications/staticProps/AngleR.hpp" |
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#include "applications/staticProps/TetrahedralityParam.hpp" |
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#include "applications/staticProps/TetrahedralityParamZ.hpp" |
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#include "applications/staticProps/TetrahedralityParamXYZ.hpp" |
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#include "applications/staticProps/RNEMDStats.hpp" |
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#include "applications/staticProps/NitrileFrequencyMap.hpp" |
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#include "applications/staticProps/MultipoleSum.hpp" |
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using namespace OpenMD; |
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|
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} |
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// check the second selection argument, or set it to the environment |
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// variable, or failing that, set it to "select all" |
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// variable, or failing that, set it to the first selection |
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if (args_info.sele2_given) { |
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sele2 = args_info.sele2_arg; |
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} else { |
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char* sele2Env = getenv("SELECTION1"); |
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char* sele2Env = getenv("SELECTION2"); |
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if (sele2Env) { |
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sele2 = sele2Env; |
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} else { |
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painCave.isFatal = 1; |
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simError(); |
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} |
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} else if (args_info.multipole_given){ |
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analyser = new MultipoleSum(info, dumpFileName, sele1, |
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maxLen, args_info.nbins_arg); |
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} else if (args_info.tet_param_given) { |
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if (args_info.rcut_given) { |
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analyser = new TetrahedralityParam(info, dumpFileName, sele1, |
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painCave.isFatal = 1; |
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simError(); |
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} |
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} else if (args_info.bor_given){ |
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} else if (args_info.tet_param_xyz_given) { |
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if (!args_info.rcut_given) { |
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sprintf( painCave.errMsg, |
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"A cutoff radius (rcut) must be specified when calculating" |
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" Tetrahedrality Parameters"); |
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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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if (!args_info.voxelSize_given) { |
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sprintf( painCave.errMsg, |
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"A voxel size must be specified when calculating" |
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" volume-resolved Tetrahedrality Parameters"); |
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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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if (!args_info.gaussWidth_given) { |
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sprintf( painCave.errMsg, |
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"A gaussian width must be specified when calculating" |
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" volume-resolved Tetrahedrality Parameters"); |
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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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analyser = new TetrahedralityParamXYZ(info, dumpFileName, sele1, sele2, |
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args_info.rcut_arg, |
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args_info.voxelSize_arg, |
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args_info.gaussWidth_arg); |
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} else if (args_info.ior_given){ |
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if (args_info.rcut_given) { |
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analyser = new BOPofR(info, dumpFileName, sele1, args_info.rcut_arg, |
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analyser = new IcosahedralOfR(info, dumpFileName, sele1, |
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args_info.rcut_arg, |
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args_info.nbins_arg, maxLen); |
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} else { |
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sprintf( painCave.errMsg, |
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"A cutoff radius (rcut) must be specified when calculating Bond Order Parameters"); |
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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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} else if (args_info.for_given){ |
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if (args_info.rcut_given) { |
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analyser = new FCCOfR(info, dumpFileName, sele1, args_info.rcut_arg, |
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args_info.nbins_arg, maxLen); |
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} else { |
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sprintf( painCave.errMsg, |
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analyser = new RNEMDZ(info, dumpFileName, sele1, args_info.nbins_arg); |
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} else if (args_info.rnemdr_given) { |
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analyser = new RNEMDR(info, dumpFileName, sele1, args_info.nbins_arg); |
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} else if (args_info.rnemdrt_given) { |
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analyser = new RNEMDRTheta(info, dumpFileName, sele1, |
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args_info.nbins_arg, args_info.nanglebins_arg); |
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} else if (args_info.nitrile_given) { |
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analyser = new NitrileFrequencyMap(info, dumpFileName, sele1, |
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args_info.nbins_arg); |
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} else if (args_info.p_angle_given) { |
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analyser = new pAngle(info, dumpFileName, sele1, args_info.nbins_arg); |
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if (args_info.sele1_given) { |
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if (args_info.sele2_given) |
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analyser = new pAngle(info, dumpFileName, sele1, sele2, |
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args_info.nbins_arg); |
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else |
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if (args_info.seleoffset_given) { |
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if (args_info.seleoffset2_given) { |
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analyser = new pAngle(info, dumpFileName, sele1, |
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args_info.seleoffset_arg, |
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args_info.seleoffset2_arg, |
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args_info.nbins_arg); |
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} else { |
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analyser = new pAngle(info, dumpFileName, sele1, |
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args_info.seleoffset_arg, |
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args_info.nbins_arg); |
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} |
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} else |
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analyser = new pAngle(info, dumpFileName, sele1, |
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args_info.nbins_arg); |
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} else { |
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sprintf( painCave.errMsg, |
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"At least one selection script (--sele1) must be specified when " |
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"calculating P(angle) distributions"); |
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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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#if defined(HAVE_FFTW_H) || defined(HAVE_DFFTW_H) || defined(HAVE_FFTW3_H) |
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}else if (args_info.hxy_given) { |
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analyser = new Hxy(info, dumpFileName, sele1, args_info.nbins_x_arg, |
