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Searched refs:CalcEnergy (Results 1 – 10 of 10) sorted by relevance

/dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/ForceFieldHelpers/Wrap/
H A DtestHelpers.py41 e1 = ff.CalcEnergy()
44 e2 = ff.CalcEnergy()
73 e1 = ff.CalcEnergy()
76 e2 = ff.CalcEnergy()
109 e1 = ff.CalcEnergy()
112 e2 = ff.CalcEnergy()
142 e1 = ff.CalcEnergy()
145 e2 = ff.CalcEnergy()
265 e1 = ff.CalcEnergy()
267 e2 = ff.CalcEnergy()
[all …]
/dports/science/openems/openEMS-0.0.35-71-g4c24b6e/FDTD/
H A Dopenems_fdtd_mpi.h64 double CalcEnergy();
H A Dopenems_fdtd_mpi.cpp359 double openEMS_FDTD_MPI::CalcEnergy() in CalcEnergy() function in openEMS_FDTD_MPI
494 currE = CalcEnergy(); in RunFDTD()
502 currE = CalcEnergy(); in RunFDTD()
/dports/science/py-qcengine/qcengine-0.21.0/qcengine/programs/
H A Drdkit.py131 …ret_data["properties"] = {"return_energy": ff.CalcEnergy() * ureg.conversion_factor("kJ / mol", "h…
/dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/DistGeomHelpers/Wrap/
H A DtestDistGeom.py185 ee = ff.CalcEnergy()
405 ee = ff.CalcEnergy()
415 ee = ff.CalcEnergy()
/dports/science/rdkit/rdkit-Release_2021_03_5/rdkit/Chem/Pharm3D/
H A DEmbedLib.py593 e1 = ff.CalcEnergy()
608 e2 = ff.CalcEnergy()
/dports/biology/avida/avida-2.12.4-src/avida-core/source/main/
H A DcStats.h685 void CalcEnergy();
H A DcStats.cc547 void cStats::CalcEnergy() in CalcEnergy() function in cStats
H A DcPopulation.cc5633 stats.CalcEnergy(); in ProcessPostUpdate()
/dports/science/ghemical/ghemical-3.0.0/
H A DChangeLog2307 from console to output box; CalcEnergy and GeomOpt.
2314 works now for CalcEnergy and GeomOpt operations.