| 63 |
|
#include "applications/dynamicProps/StressCorrFunc.hpp" |
| 64 |
|
#include "applications/dynamicProps/SystemDipoleCorrFunc.hpp" |
| 65 |
|
#include "applications/dynamicProps/MomentumCorrFunc.hpp" |
| 66 |
+ |
#include "applications/dynamicProps/cOHz.hpp" |
| 67 |
+ |
#include "applications/dynamicProps/BondCorrFunc.hpp" |
| 68 |
|
|
| 69 |
|
using namespace OpenMD; |
| 70 |
|
|
| 77 |
|
exit(1) ; |
| 78 |
|
} |
| 79 |
|
|
| 78 |
– |
|
| 80 |
|
//get the dumpfile name and meta-data file name |
| 81 |
|
std::string dumpFileName = args_info.input_arg; |
| 82 |
|
|
| 83 |
|
std::string sele1; |
| 84 |
|
std::string sele2; |
| 85 |
< |
|
| 85 |
> |
|
| 86 |
> |
// check the first selection argument, or set it to the environment |
| 87 |
> |
// variable, or failing that, set it to "select all" |
| 88 |
> |
|
| 89 |
|
if (args_info.sele1_given) { |
| 90 |
|
sele1 = args_info.sele1_arg; |
| 91 |
< |
}else { |
| 91 |
> |
} else { |
| 92 |
|
char* sele1Env= getenv("SELECTION1"); |
| 93 |
|
if (sele1Env) { |
| 94 |
|
sele1 = sele1Env; |
| 95 |
< |
}else { |
| 96 |
< |
sprintf( painCave.errMsg, |
| 93 |
< |
"neither --sele1 option nor $SELECTION1 is set"); |
| 94 |
< |
painCave.severity = OPENMD_ERROR; |
| 95 |
< |
painCave.isFatal = 1; |
| 96 |
< |
simError(); |
| 95 |
> |
} else { |
| 96 |
> |
sele1 = "select all"; |
| 97 |
|
} |
| 98 |
|
} |
| 99 |
< |
|
| 99 |
> |
|
| 100 |
> |
// check the second selection argument, or set it to the environment |
| 101 |
> |
// variable, or failing that, set it to the first selection |
| 102 |
> |
|
| 103 |
|
if (args_info.sele2_given) { |
| 104 |
|
sele2 = args_info.sele2_arg; |
| 105 |
|
} else { |
| 106 |
|
char* sele2Env = getenv("SELECTION2"); |
| 107 |
|
if (sele2Env) { |
| 108 |
|
sele2 = sele2Env; |
| 109 |
< |
} else { |
| 109 |
> |
} else { |
| 110 |
> |
//If sele2 is not specified, then the default behavior |
| 111 |
> |
//should be what is already intended for sele1 |
| 112 |
|
sele2 = sele1; |
| 113 |
|
} |
| 114 |
|
} |
| 143 |
|
corrFunc = new DirectionalRCorrFunc(info, dumpFileName, sele1, sele2, memSize); |
| 144 |
|
} else if (args_info.vcorr_given) { |
| 145 |
|
corrFunc = new VCorrFunc(info, dumpFileName, sele1, sele2, memSize); |
| 146 |
+ |
} else if (args_info.bondcorr_given) { |
| 147 |
+ |
corrFunc = new BondCorrFunc(info, dumpFileName, sele1, memSize); |
| 148 |
|
} else if (args_info.helfandEcorr_given){ |
| 149 |
|
corrFunc = new EnergyCorrFunc(info, dumpFileName, sele1, sele2, memSize); |
| 150 |
|
} else if (args_info.stresscorr_given){ |
| 178 |
|
|
| 179 |
|
corrFunc = new LegendreCorrFuncZ(info, dumpFileName, sele1, sele2, order, args_info.nzbins_arg, memSize); |
| 180 |
|
|
| 181 |
+ |
} else if (args_info.cohZ_given) { |
| 182 |
+ |
int order; |
| 183 |
+ |
if (args_info.order_given) |
| 184 |
+ |
order = args_info.order_arg; |
| 185 |
+ |
else { |
| 186 |
+ |
sprintf( painCave.errMsg, |
| 187 |
+ |
"--order must be set if --cohZ is set\n"); |
| 188 |
+ |
painCave.severity = OPENMD_ERROR; |
| 189 |
+ |
painCave.isFatal = 1; |
| 190 |
+ |
simError(); |
| 191 |
+ |
} |
| 192 |
+ |
|
| 193 |
+ |
corrFunc = new COHZ(info, dumpFileName, sele1, sele2, order, args_info.nzbins_arg, memSize); |
| 194 |
+ |
|
| 195 |
|
} |
| 196 |
|
|
| 197 |
+ |
|
| 198 |
|
if (args_info.output_given) { |
| 199 |
|
corrFunc->setOutputName(args_info.output_arg); |
| 200 |
|
} |
