/dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/ |
H A D | PeriodicTable.h | 60 PRECONDITION(byname.count(elementSymbol), "Element not found"); in getAtomicWeight() 108 PRECONDITION(byname.count(elementSymbol), in getRvdw() 124 PRECONDITION(byname.count(elementSymbol), in getRcovalent() 140 PRECONDITION(byname.count(elementSymbol), in getRb0() 156 PRECONDITION(byname.count(elementSymbol), in getDefaultValence() 174 PRECONDITION(byname.count(elementSymbol), in getValenceList() 190 PRECONDITION(byname.count(elementSymbol), in getNouterElecs() 206 PRECONDITION(byname.count(elementSymbol), in getMostCommonIsotope() 222 PRECONDITION(byname.count(elementSymbol), in getMostCommonIsotopeMass() 248 PRECONDITION(byname.count(elementSymbol), in getMassForIsotope() [all …]
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H A D | RingInfo.cpp | 16 PRECONDITION(df_init, "RingInfo not initialized"); in atomRingSizes() 25 PRECONDITION(df_init, "RingInfo not initialized"); in isAtomInRingOfSize() 35 PRECONDITION(df_init, "RingInfo not initialized"); in minAtomRingSize() 45 PRECONDITION(df_init, "RingInfo not initialized"); in numAtomRings() 54 PRECONDITION(df_init, "RingInfo not initialized"); in bondRingSizes() 63 PRECONDITION(df_init, "RingInfo not initialized"); in isBondInRingOfSize() 73 PRECONDITION(df_init, "RingInfo not initialized"); in minBondRingSize() 83 PRECONDITION(df_init, "RingInfo not initialized"); in numBondRings() 93 PRECONDITION(df_init, "RingInfo not initialized"); in numRings() 100 PRECONDITION(df_init, "RingInfo not initialized"); in addRing() [all …]
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H A D | Atom.cpp | 148 PRECONDITION(dp_mol, in getDegree() 154 PRECONDITION(dp_mol, in getTotalDegree() 165 PRECONDITION(dp_mol, in getTotalNumHs() 195 PRECONDITION(dp_mol, in getExplicitValence() 197 PRECONDITION( in getExplicitValence() 204 PRECONDITION(dp_mol, in getTotalValence() 210 PRECONDITION(dp_mol, in calcExplicitValence() 312 PRECONDITION(dp_mol, in getImplicitValence() 323 PRECONDITION(dp_mol, in calcImplicitValence() 583 PRECONDITION( in getPerturbationOrder() [all …]
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H A D | ROMol.cpp | 168 PRECONDITION(at, "no atom"); in getAtomDegree() 170 PRECONDITION(&at->getOwningMol() == this, in getAtomDegree() 197 PRECONDITION(getNumAtoms() > 0, "no atoms"); in getAtomWithIdx() 207 PRECONDITION(getNumAtoms() > 0, "no atoms"); in getAtomWithIdx() 308 PRECONDITION(getNumBonds() > 0, "no bonds"); in getBondWithIdx() 322 PRECONDITION(getNumBonds() > 0, "no bonds"); in getBondWithIdx() 367 PRECONDITION(at, "no atom"); in getAtomNeighbors() 369 PRECONDITION(&at->getOwningMol() == this, in getAtomNeighbors() 375 PRECONDITION(at, "no atom"); in getAtomBonds() 377 PRECONDITION(&at->getOwningMol() == this, in getAtomBonds() [all …]
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/dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/Wrap/ |
H A D | EditableMol.cpp | 30 PRECONDITION(dp_mol, "no molecule"); in RemoveAtom() 34 PRECONDITION(dp_mol, "no molecule"); in RemoveBond() 39 PRECONDITION(dp_mol, "no molecule"); in AddBond() 43 PRECONDITION(dp_mol, "no molecule"); in AddAtom() 44 PRECONDITION(atom, "bad atom"); in AddAtom() 49 PRECONDITION(dp_mol, "no molecule"); in ReplaceAtom() 50 PRECONDITION(atom, "bad atom"); in ReplaceAtom() 54 PRECONDITION(dp_mol, "no molecule"); in ReplaceBond() 55 PRECONDITION(bond, "bad bond"); in ReplaceBond() 59 PRECONDITION(dp_mol, "no molecule"); in BeginBatchEdit() [all …]
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/dports/science/rdkit/rdkit-Release_2021_03_5/Code/ForceField/UFF/ |
H A D | BondStretch.cpp | 24 PRECONDITION(bondOrder > 0, "bad bond order"); in calcBondRestLength() 25 PRECONDITION(end1Params, "bad params pointer"); in calcBondRestLength() 26 PRECONDITION(end2Params, "bad params pointer"); in calcBondRestLength() 54 PRECONDITION(owner, "bad owner"); in BondStretchContrib() 55 PRECONDITION(end1Params, "bad params pointer"); in BondStretchContrib() 56 PRECONDITION(end2Params, "bad params pointer"); in BondStretchContrib() 70 PRECONDITION(dp_forceField, "no owner"); in getEnergy() 71 PRECONDITION(pos, "bad vector"); in getEnergy() 79 PRECONDITION(dp_forceField, "no owner"); in getGrad() 80 PRECONDITION(pos, "bad vector"); in getGrad() [all …]
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H A D | DistanceConstraint.cpp | 23 PRECONDITION(owner, "bad owner"); in DistanceConstraintContrib() 26 PRECONDITION(maxLen >= minLen, "bad bounds"); in DistanceConstraintContrib() 39 PRECONDITION(owner, "bad owner"); in DistanceConstraintContrib() 43 PRECONDITION(maxLen >= minLen, "bad bounds"); in DistanceConstraintContrib() 60 PRECONDITION(dp_forceField, "no owner"); in getEnergy() 61 PRECONDITION(pos, "bad vector"); in getEnergy() 76 PRECONDITION(dp_forceField, "no owner"); in getGrad() 77 PRECONDITION(pos, "bad vector"); in getGrad() 78 PRECONDITION(grad, "bad vector"); in getGrad()
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H A D | Nonbonded.cpp | 35 PRECONDITION(owner, "bad owner"); in vdWContrib() 36 PRECONDITION(at1Params, "bad params pointer"); in vdWContrib() 37 PRECONDITION(at2Params, "bad params pointer"); in vdWContrib() 55 PRECONDITION(dp_forceField, "no owner"); in getEnergy() 56 PRECONDITION(pos, "bad vector"); in getEnergy() 72 PRECONDITION(dp_forceField, "no owner"); in getGrad() 73 PRECONDITION(pos, "bad vector"); in getGrad() 74 PRECONDITION(grad, "bad vector"); in getGrad()
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/dports/science/rdkit/rdkit-Release_2021_03_5/Code/DistGeom/ |
H A D | FourthDimContrib.h | 30 PRECONDITION(owner, "bad force field"); in FourthDimContrib() 31 PRECONDITION(owner->dimension() == 4, "force field has wrong dimension"); in FourthDimContrib() 37 PRECONDITION(dp_forceField, "no owner"); in getEnergy() 38 PRECONDITION(dp_forceField->dimension() == 4, in getEnergy() 40 PRECONDITION(pos, "bad vector"); in getEnergy() 48 PRECONDITION(dp_forceField, "no owner"); in getGrad() 49 PRECONDITION(dp_forceField->dimension() == 4, in getGrad() 51 PRECONDITION(pos, "bad vector"); in getGrad()
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/dports/misc/estic/estic-1.61_10/spunk/linuxsrc/ |
H A D | sercom.cc | 150 PRECONDITION (!IsOpen ()); in SetBufferSize() 311 PRECONDITION (IsOpen ()); in Close() 371 PRECONDITION (IsOpen ()); in DTROn() 384 PRECONDITION (IsOpen ()); in DTROff() 425 PRECONDITION (IsOpen ()); in RXCount() 438 PRECONDITION (IsOpen ()); in TXCount() 451 PRECONDITION (IsOpen ()); in RXClear() 462 PRECONDITION (IsOpen ()); in TXClear() 476 PRECONDITION (IsOpen ()); in TXFree() 503 PRECONDITION (IsOpen ()); in Receive() [all …]
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/dports/science/rdkit/rdkit-Release_2021_03_5/Code/DataStructs/ |
H A D | FPBReader.cpp | 72 PRECONDITION(dp_impl, "bad pointer"); in extractPopCounts() 117 PRECONDITION(dp_impl, "bad pointer"); in extractArenaDetails() 144 PRECONDITION(dp_impl, "bad pointer"); in extractArena() 249 PRECONDITION(bv, "bad bv pointer"); in tanimoto() 269 PRECONDITION(bv, "bad bv pointer"); in tversky() 431 PRECONDITION(bv, "bad bv"); in tanimotoNeighbors() 487 PRECONDITION(bv, "bad bv"); in tverskyNeighbors() 539 PRECONDITION(bv, "bad bv"); in containingNeighbors() 669 PRECONDITION(dp_impl, "no impl"); in length() 674 PRECONDITION(dp_impl, "no impl"); in nBits() [all …]
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/dports/misc/estic/estic-1.61_10/spunk/unixsrc/ |
H A D | sercom.cc | 149 PRECONDITION (!IsOpen ()); in SetBufferSize() 309 PRECONDITION (IsOpen ()); in Close() 369 PRECONDITION (IsOpen ()); in DTROn() 382 PRECONDITION (IsOpen ()); in DTROff() 425 PRECONDITION (IsOpen ()); in RXCount() 451 PRECONDITION (IsOpen ()); in RXClear() 462 PRECONDITION (IsOpen ()); in TXClear() 476 PRECONDITION (IsOpen ()); in TXFree() 503 PRECONDITION (IsOpen ()); in Receive() 529 PRECONDITION (IsOpen ()); in Send() [all …]
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/dports/misc/estic/estic-1.61_10/spunk/svr4src/ |
H A D | sercom.cc | 150 PRECONDITION (!IsOpen ()); in SetBufferSize() 306 PRECONDITION (IsOpen ()); in Close() 366 PRECONDITION (IsOpen ()); in DTROn() 379 PRECONDITION (IsOpen ()); in DTROff() 422 PRECONDITION (IsOpen ()); in RXCount() 446 PRECONDITION (IsOpen ()); in RXClear() 457 PRECONDITION (IsOpen ()); in TXClear() 471 PRECONDITION (IsOpen ()); in TXFree() 483 PRECONDITION (IsOpen ()); in Receive() 509 PRECONDITION (IsOpen ()); in Send() [all …]
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/dports/science/rdkit/rdkit-Release_2021_03_5/Code/ForceField/ |
H A D | ForceField.cpp | 54 PRECONDITION(p1, "p1 must not be null"); in computeDihedral() 55 PRECONDITION(p2, "p2 must not be null"); in computeDihedral() 56 PRECONDITION(p3, "p3 must not be null"); in computeDihedral() 57 PRECONDITION(p4, "p4 must not be null"); in computeDihedral() 175 PRECONDITION(df_init, "not initialized"); in distance() 216 PRECONDITION(df_init, "not initialized"); in distance() 272 PRECONDITION(df_init, "not initialized"); in minimize() 298 PRECONDITION(df_init, "not initialized"); in calcEnergy() 324 PRECONDITION(df_init, "not initialized"); in calcEnergy() 325 PRECONDITION(pos, "bad position vector"); in calcEnergy() [all …]
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/dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/SLNParse/ |
H A D | SLNParseOps.h | 52 PRECONDITION(mp, "bad molecule"); in bookmarkAtomID() 53 PRECONDITION(atom, "bad atom"); in bookmarkAtomID() 74 PRECONDITION(mp, "null molecule"); in addBondToMol() 75 PRECONDITION(bond, "null bond"); in addBondToMol() 120 PRECONDITION(mp, "null molecule"); in addAtomToMol() 121 PRECONDITION(atom, "empty atom"); in addAtomToMol() 122 PRECONDITION(bond, "null bond"); in addAtomToMol() 162 PRECONDITION(mp, "null molecule"); 163 PRECONDITION(bond, "Null bond"); 207 PRECONDITION(mp, "null molecule"); in addBranchToMol() [all …]
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/dports/science/rdkit/rdkit-Release_2021_03_5/Code/ForceField/MMFF/ |
H A D | DistanceConstraint.cpp | 23 PRECONDITION(owner, "bad owner"); in DistanceConstraintContrib() 26 PRECONDITION(maxLen >= minLen, "bad bounds"); in DistanceConstraintContrib() 39 PRECONDITION(owner, "bad owner"); in DistanceConstraintContrib() 43 PRECONDITION(maxLen >= minLen, "bad bounds"); in DistanceConstraintContrib() 60 PRECONDITION(dp_forceField, "no owner"); in getEnergy() 61 PRECONDITION(pos, "bad vector"); in getEnergy() 76 PRECONDITION(dp_forceField, "no owner"); in getGrad() 77 PRECONDITION(pos, "bad vector"); in getGrad() 78 PRECONDITION(grad, "bad vector"); in getGrad()
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H A D | BondStretch.cpp | 26 PRECONDITION(mmffBondParams, "bond parameters not found"); in calcBondRestLength() 32 PRECONDITION(mmffBondParams, "bond parameters not found"); in calcBondForceConstant() 54 PRECONDITION(owner, "bad owner"); in BondStretchContrib() 66 PRECONDITION(dp_forceField, "no owner"); in getEnergy() 67 PRECONDITION(pos, "bad vector"); in getEnergy() 74 PRECONDITION(dp_forceField, "no owner"); in getGrad() 75 PRECONDITION(pos, "bad vector"); in getGrad() 76 PRECONDITION(grad, "bad vector"); in getGrad()
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H A D | Nonbonded.cpp | 97 PRECONDITION(owner, "bad owner"); in VdWContrib() 110 PRECONDITION(dp_forceField, "no owner"); in getEnergy() 111 PRECONDITION(pos, "bad vector"); in getEnergy() 118 PRECONDITION(dp_forceField, "no owner"); in getGrad() 119 PRECONDITION(pos, "bad vector"); in getGrad() 120 PRECONDITION(grad, "bad vector"); in getGrad() 155 PRECONDITION(owner, "bad owner"); in EleContrib() 168 PRECONDITION(dp_forceField, "no owner"); in getEnergy() 169 PRECONDITION(pos, "bad vector"); in getEnergy() 178 PRECONDITION(pos, "bad vector"); in getGrad() [all …]
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H A D | PositionConstraint.cpp | 24 PRECONDITION(owner, "bad owner"); in PositionConstraintContrib() 36 PRECONDITION(dp_forceField, "no owner"); in getEnergy() 37 PRECONDITION(pos, "bad vector"); in getEnergy() 49 PRECONDITION(dp_forceField, "no owner"); in getGrad() 50 PRECONDITION(pos, "bad vector"); in getGrad() 51 PRECONDITION(grad, "bad vector"); in getGrad()
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/dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/Trajectory/ |
H A D | Trajectory.cpp | 23 PRECONDITION(d_pos, "d_pos must not be NULL"); in getPoint2D() 24 PRECONDITION(d_trajectory, "d_trajectory must not be NULL"); in getPoint2D() 26 PRECONDITION(d_trajectory->numPoints(), "d_numPoints must be > 0"); in getPoint2D() 33 PRECONDITION(d_pos, "d_pos must not be NULL"); in getPoint3D() 34 PRECONDITION(d_trajectory, "d_trajectory must not be NULL"); in getPoint3D() 36 PRECONDITION(d_trajectory->numPoints(), "d_numPoints must be > 0"); in getPoint3D() 89 PRECONDITION(d_numPoints == mol.getNumAtoms(), in addConformersToMol() 92 PRECONDITION(to < static_cast<int>(size()), "to must be < size()"); in addConformersToMol() 99 PRECONDITION(!size() || (from <= to), "from must be <= to"); in addConformersToMol() 113 PRECONDITION(traj.dimension() == 3, in readAmberTrajectory() [all …]
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/dports/science/rdkit/rdkit-Release_2021_03_5/Code/GraphMol/MolHash/ |
H A D | hashfunctions.cpp | 27 PRECONDITION(bnd, "bad bond"); in NMRDKitBondGetOrder() 50 PRECONDITION(mol, "bad molecule"); in NMRDKitMolNewBond() 51 PRECONDITION(src, "bad src atom"); in NMRDKitMolNewBond() 52 PRECONDITION(dst, "bad dest atom"); in NMRDKitMolNewBond() 102 PRECONDITION(mol, "bad molecule"); in NMRDKitSanitizeHydrogens() 121 PRECONDITION(mol, "bad molecule"); in NMDetermineComponents() 153 PRECONDITION(mol, "bad molecule"); in NMMolecularFormula() 206 PRECONDITION(mol, "bad molecule"); in NMMolecularFormula() 566 PRECONDITION(atom, "bad atom"); in HasDoubleBond() 585 PRECONDITION(bnd, "bad bond"); in RegioisomerBond() [all …]
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/dports/science/rdkit/rdkit-Release_2021_03_5/Code/Numerics/ |
H A D | Matrix.h | 88 PRECONDITION(i < d_nRows, "bad index"); in getVal() 89 PRECONDITION(j < d_nCols, "bad index"); in getVal() 96 PRECONDITION(i < d_nRows, "bad index"); in setVal() 97 PRECONDITION(j < d_nCols, "bad index"); in setVal() 105 PRECONDITION(i < d_nRows, "bad index"); in getRow() 106 PRECONDITION(d_nCols == row.size(), ""); in getRow() 116 PRECONDITION(i < d_nCols, "bad index"); in getCol() 117 PRECONDITION(d_nRows == col.size(), ""); in getCol() 138 PRECONDITION(d_nRows == other.numRows(), in assign() 140 PRECONDITION(d_nCols == other.numCols(), in assign() [all …]
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/dports/science/rdkit/rdkit-Release_2021_03_5/Code/Geometry/ |
H A D | UniformGrid3D.cpp | 52 PRECONDITION(dimX > 0.0, "Invalid x-dimension for grid"); in initGrid() 53 PRECONDITION(dimY > 0.0, "Invalid y-dimension for grid"); in initGrid() 55 PRECONDITION(spacing > 0.0, "Invalid spacing for grid"); in initGrid() 59 PRECONDITION((!data) || data->getValueType() == valType, in initGrid() 290 PRECONDITION(dp_storage, "uninitialized grid"); in operator |=() 291 PRECONDITION(other.dp_storage, "uninitialized grid"); in operator |=() 303 PRECONDITION(dp_storage, "uninitialized grid"); in operator &=() 304 PRECONDITION(other.dp_storage, "uninitialized grid"); in operator &=() 316 PRECONDITION(dp_storage, "uninitialized grid"); in operator +=() 317 PRECONDITION(other.dp_storage, "uninitialized grid"); in operator +=() [all …]
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/dports/misc/estic/estic-1.61_10/spunk/netwaresrc/ |
H A D | sercom.cc | 138 PRECONDITION (!IsOpen ()); in SetBufferSize() 141 PRECONDITION (aRXBufSize >= 64 && aRXBufSize <= 16384); in SetBufferSize() 390 PRECONDITION (IsOpen ()); in Close() 413 PRECONDITION (aRXTimeout >= 0.0); in SetRXTimeout() 433 PRECONDITION (aTXTimeout >= 0.0); in SetTXTimeout() 453 PRECONDITION (IsOpen ()); in DTROn() 463 PRECONDITION (IsOpen ()); in DTROff() 473 PRECONDITION (IsOpen () && Connection != 'M'); in RTSOn() 483 PRECONDITION (IsOpen () && Connection != 'M'); in RTSOff() 602 PRECONDITION (Count > 0); in TimedReceiveBlock() [all …]
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/dports/x11-wm/icewm/icewm-2.9.4/src/ |
H A D | ylist.h | 8 ~YListNode() { PRECONDITION(zero()); } in ~YListNode() 33 ~YList() { PRECONDITION(!head && !tail && !size); } in ~YList() 43 PRECONDITION(node->zero()); in prepend() 46 PRECONDITION(tail && size); in prepend() 51 PRECONDITION(!tail && !size); in prepend() 58 PRECONDITION(node->zero()); in append() 61 PRECONDITION(head && size); in append() 66 PRECONDITION(!head && !size); in append() 73 PRECONDITION(head && tail && size); in insertAfter() 87 PRECONDITION(head && tail && size); in insertBefore() [all …]
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