Structure used for the storage of the parameters read from the parameter file param.igm.
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#include <general.h>
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std::string | molAFileName |
| | The name of the files of the molecule A.
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std::string | molBFileName |
| | The name of the files of the molecule B.
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std::string | outputName |
| | The output name.
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double | radiusRoundLigand |
| | The radius around the molecule (in angstrom)
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double | intermolecular |
| | The intermolecular value.
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int | numLigand |
| | The number of the molecule.
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int | nbFiles |
| | The number of files.
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int | outputType |
| | The type of the option OUTPUT.
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double | radius [4] |
| | The arguments of the option RADIUS.
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double | cutoffs [2] |
| | The arguments of the option CUTOFFS.
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double | cutplot [2] |
| | The arguments of the option CUTLOT.
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double | cutplotIGM [2] |
| | The arguments of the option CUTPLOT_IGM.
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double | vmdcolrangIGM [2] |
| | The arguments of the option VMD_COLRANG_IGM.
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double | cube [6] |
| | The argument of the option CUBE.
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double | increments [3] |
| | The increments for xyz dimensions.
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bool | cubeUsed |
| | True if CUBE has been used.
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bool | radiusUsed |
| | True if RADIUS has beed used.
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bool | cubefrag |
| | True if CUBEFRAG has been used.
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double | bondcut |
| | Bond environement cutoff (primitive cutoff) used for IBSI.
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bool | paramFound [SIZE_PARAM] |
| | Array used to know which parameters were given */.
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unsigned int | coremo |
| | Number of core Molecular Orbitals excluded from BDA calculations.
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int | CHARGE |
| | The CHARGE (>0 <-> CATION or <0 <-> ANION) of the system studied.
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double | cutpeakIntra [2] |
| | The arguments of the option PEAKFOCUS.
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Structure used for the storage of the parameters read from the parameter file param.igm.
The documentation for this struct was generated from the following file: