| /dports/science/cdk/cdk-cdk-2.3/descriptor/qsarmolecular/src/main/java/org/openscience/cdk/geometry/surface/ |
| H A D | NumericalSurface.java | 64 double solventRadius = 1.4; field in NumericalSurface
96 public NumericalSurface(IAtomContainer atomContainer, double solventRadius, int tesslevel) { in NumericalSurface() argument
97 this.solventRadius = solventRadius; in NumericalSurface()
132 if (vdwr + solventRadius > maxRadius) in init()
133 maxRadius = PeriodicTable.getVdwRadius(atom.getSymbol()) + solventRadius; in init()
149 NeighborList nbrlist = new NeighborList(atoms, maxRadius + solventRadius); in init()
260 double totalRadius = PeriodicTable.getVdwRadius(atom.getSymbol()) + solventRadius; in translatePoints()
290 double totalRadius = PeriodicTable.getVdwRadius(atom.getSymbol()) + solventRadius; in atomicSurfacePoints()
302 double tmp = PeriodicTable.getVdwRadius(atoms[nlist[i]].getSymbol()) + solventRadius; in atomicSurfacePoints()
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| /dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/src/generic/ |
| H A D | vpbe.h | 95 double solventRadius; member
354 # define Vpbe_getSolventRadius(thee) ((thee)->solventRadius)
408 … double solventRadius, /**< Solvent probe radius for surfaces that use it (A) */
447 … double solventRadius, /**< Solvent probe radius for surfaces that use it (A) */
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| H A D | vpbe.c | 124 return thee->solventRadius; in Vpbe_getSolventRadius()
249 double solventRadius, int focusFlag, double sdens, in Vpbe_ctor() argument
257 T, soluteDiel, solventDiel, solventRadius, focusFlag, sdens, in Vpbe_ctor()
267 double solventDiel, double solventRadius, int focusFlag, in Vpbe_ctor2() argument
377 thee->solventRadius = solventRadius; in Vpbe_ctor2()
419 if (thee->maxIonRadius > thee->solventRadius) in Vpbe_ctor2()
421 else radius = thee->solventRadius + MAX_SPLINE_WINDOW; in Vpbe_ctor2()
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| /dports/science/tinker/tinker/apbs/include/linux/apbs/ |
| H A D | vpbe.h | 87 double solventRadius; member
346 # define Vpbe_getSolventRadius(thee) ((thee)->solventRadius)
400 double solventRadius, /**< Solvent probe radius for surfaces that use it (A) */
439 double solventRadius, /**< Solvent probe radius for surfaces that use it (A) */
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| /dports/science/tinker/tinker/apbs/include/macos/apbs/ |
| H A D | vpbe.h | 87 double solventRadius; member
346 # define Vpbe_getSolventRadius(thee) ((thee)->solventRadius)
400 double solventRadius, /**< Solvent probe radius for surfaces that use it (A) */
439 double solventRadius, /**< Solvent probe radius for surfaces that use it (A) */
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| /dports/science/jmol/jmol-14.32.7/src/org/jmol/jvxl/readers/ |
| H A D | Parameters.java | 315 float solventRadius; field in Parameters
545 solventRadius = Math.abs(radius); in setSolvent()
549 : "sasurface" == propertyName || solventRadius == 0f ? SURFACE_SASURFACE in setSolvent()
565 calculationType = "molecular surface with radius " + solventRadius; in setSolvent()
570 calculationType = "solvent-excluded surface with radius " + solventRadius; in setSolvent()
576 + solventRadius; in setSolvent()
584 solventExtendedAtomRadius = solventRadius; in setSolvent()
585 solventRadius = 0f; in setSolvent()
599 solventExtendedAtomRadius = solventRadius; in setSolvent()
600 solventRadius = 0f; in setSolvent()
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| H A D | IsoSolventReader.java | 193 sr = params.solventRadius; in setup()
209 float r = Math.max(params.solventExtendedAtomRadius, params.solventRadius); in setup()
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| /dports/science/gabedit/GabeditSrc251_300720/src/Display/ |
| H A D | GlobalOrb.h | 125 gdouble solventRadius; variable
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| H A D | UtilsOrb.c | 1554 solventRadius = 1.4; in initialise_global_orbitals_variables()
1718 solventRadius = atof(dump); in applygridsas()
1828 sprintf(sr,"%lf",solventRadius); in create_grid_sas_frame()
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| H A D | Grid.c | 2148 gdouble RProb = solventRadius*ANG_TO_BOHR; in get_value_sas()
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| /dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/src/fem/ |
| H A D | vfetk.c | 2345 chi = Vacc_molAcc(acc, coord, pbe->solventRadius); in Vfetk_fillArray()
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| /dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/src/mg/ |
| H A D | vpmg.c | 1075 pbe->solventRadius); in Vpmg_fillArray()
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