| /dports/science/rdkit/rdkit-Release_2021_03_5/External/FreeSASA/ |
| H A D | testFreeSASA.cpp | 382 double sasa = FreeSASA::calcSASA(*m, radii, -1, nullptr, opts); in testPDB() local
389 double sasa = FreeSASA::calcSASA(*m, radii, -1, nullptr, opts); in testPDB() local
404 double sasa = FreeSASA::calcSASA(*mnoh, radii, -1, nullptr, opts); in testPDB() local
411 double sasa = FreeSASA::calcSASA(*mnoh, radii, -1, nullptr, opts); in testPDB() local
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| H A D | RDFreeSASA.cpp | 168 double sasa = res->total; in internalCalcSASA() local
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| /dports/science/xtb/xtb-6.4.1/src/solv/ |
| H A D | sasa.f90 | 41 & wrp, trj2, angWeight, angGrid, sasa, dsdrt) argument
71 real(wp), intent(out) :: sasa(:) local
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| H A D | gbsa.f90 | 114 real(wp), allocatable :: sasa(:) component
990 pure subroutine compute_fhb(nat, hbmag, vdwsa, sasa, hbw, dhbdw) argument
1002 real(wp), intent(in) :: sasa(:) local
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| H A D | cosmo.f90 | 92 real(wp), allocatable :: sasa(:) component
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| /dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/src/generic/ |
| H A D | apolparm.h | 175 double sasa; /**< Solvent accessible surface area for this calculation */ member
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| /dports/science/tinker/tinker/apbs/include/linux/apbs/ |
| H A D | apolparm.h | 164 double sasa; /**< Solvent accessible surface area for this calculation */ member
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| /dports/net-p2p/go-ethereum/aws-sdk-go-v2-credentials-v1.1.1/service/iot1clickprojects/ |
| H A D | serializers.go | 164 return out, metadata, &smithy.SerializationError{Err: err}
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| /dports/science/libghemical/libghemical-3.0.0/src/ |
| H A D | sasaeval.h | 213 f64 * sasa; variable
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| /dports/graphics/opencollada/OpenCOLLADA-1.6.68/Externals/MathMLSolver/include/ |
| H A D | MathMLSolverFunctionExtensions.h | 418 …inline static void sasa( MathML::AST::ConstantExpression& result, const ScalarList& paramlist, Err… in sasa() function
432 inline static double sasa(double a, double gamma, double b) in sasa() function
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| /dports/databases/grass7/grass-7.8.6/imagery/i.atcorr/ |
| H A D | 6s.cpp | 302 double sasa = 0; in compute() local
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| /dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/src/ |
| H A D | routines.c | 4495 double sasa, /**< @todo document */ in initAPOL() local
4675 double sasa, in energyAPOL()
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| /dports/science/tinker/tinker/source/ |
| H A D | esolv.f | 1861 real*8 saterm,sasa local
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| H A D | esolv3.f | 2161 real*8 saterm,sasa local
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| H A D | esolv1.f | 5055 real*8 saterm,sasa local
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