/** * Returns bond energy for a bond type, given atoms and bond type * @param sourceAtom First bondEnergy * @param targetAtom Second bondEnergy * @param bondOrder (single, double etc) * @return bond energy */ public synchronized int getEnergies(String sourceAtom, String targetAtom, Order bondOrder) { int D_kJ_per_mol = -1; if (sourceAtom.equalsIgnoreCase("R")) { sourceAtom = "C"; } if (targetAtom.equalsIgnoreCase("R")) { targetAtom = "C"; } for (Map.Entry<Integer, BondEnergy> entry : bondEngergies.entrySet()) { BondEnergy bondEnergy = entry.getValue(); String atom1 = bondEnergy.getSymbolFirstAtom(); String atom2 = bondEnergy.getSymbolSecondAtom(); if ((atom1.equalsIgnoreCase(sourceAtom) && atom2.equalsIgnoreCase(targetAtom)) || (atom2.equalsIgnoreCase(sourceAtom) && atom1.equalsIgnoreCase(targetAtom))) { Order order = bondEnergy.getBondOrder(); if (order != null && bondOrder != null && order.compareTo(bondOrder) == 0) { D_kJ_per_mol = bondEnergy.getEnergy(); } } } return D_kJ_per_mol; }
/** * Returns bond energy for a bond type, given atoms and bond type * @param sourceAtom First bondEnergy * @param targetAtom Second bondEnergy * @param bondOrder (single, double etc) * @return bond energy */ public synchronized int getEnergies(String sourceAtom, String targetAtom, Order bondOrder) { int D_kJ_per_mol = -1; if (sourceAtom.equalsIgnoreCase("R")) { sourceAtom = "C"; } if (targetAtom.equalsIgnoreCase("R")) { targetAtom = "C"; } for (Map.Entry<Integer, BondEnergy> entry : bondEngergies.entrySet()) { BondEnergy bondEnergy = entry.getValue(); String atom1 = bondEnergy.getSymbolFirstAtom(); String atom2 = bondEnergy.getSymbolSecondAtom(); if ((atom1.equalsIgnoreCase(sourceAtom) && atom2.equalsIgnoreCase(targetAtom)) || (atom2.equalsIgnoreCase(sourceAtom) && atom1.equalsIgnoreCase(targetAtom))) { Order order = bondEnergy.getBondOrder(); if (order != null && bondOrder != null && order.compareTo(bondOrder) == 0) { D_kJ_per_mol = bondEnergy.getEnergy(); } } } return D_kJ_per_mol; }
/** * Returns bond energy for a bond type, given atoms and bond type * @param sourceAtom First bondEnergy * @param targetAtom Second bondEnergy * @param bondOrder (single, double etc) * @return bond energy */ public synchronized int getEnergies(String sourceAtom, String targetAtom, Order bondOrder) { int D_kJ_per_mol = -1; if (sourceAtom.equalsIgnoreCase("R")) { sourceAtom = "C"; } if (targetAtom.equalsIgnoreCase("R")) { targetAtom = "C"; } for (Map.Entry<Integer, BondEnergy> entry : bondEngergies.entrySet()) { BondEnergy bondEnergy = entry.getValue(); String atom1 = bondEnergy.getSymbolFirstAtom(); String atom2 = bondEnergy.getSymbolSecondAtom(); if ((atom1.equalsIgnoreCase(sourceAtom) && atom2.equalsIgnoreCase(targetAtom)) || (atom2.equalsIgnoreCase(sourceAtom) && atom1.equalsIgnoreCase(targetAtom))) { Order order = bondEnergy.getBondOrder(); if (order != null && bondOrder != null && order.compareTo(bondOrder) == 0) { D_kJ_per_mol = bondEnergy.getEnergy(); } } } return D_kJ_per_mol; }
/** * Returns bond energy for a bond type, given atoms and bond type * @param sourceAtom First bondEnergy * @param targetAtom Second bondEnergy * @param bondOrder (single, double etc) * @return bond energy */ public int getEnergies(IAtom sourceAtom, IAtom targetAtom, Order bondOrder) { int dKJPerMol = -1; for (Map.Entry<Integer, BondEnergy> entry : bondEngergies.entrySet()) { BondEnergy bondEnergy = entry.getValue(); String atom1 = bondEnergy.getSymbolFirstAtom(); String atom2 = bondEnergy.getSymbolSecondAtom(); if ((atom1.equalsIgnoreCase(sourceAtom.getSymbol()) && atom2.equalsIgnoreCase(targetAtom.getSymbol())) || (atom2.equalsIgnoreCase(sourceAtom.getSymbol()) && atom1 .equalsIgnoreCase(targetAtom.getSymbol()))) { Order order = bondEnergy.getBondOrder(); if (order.compareTo(bondOrder) == 0) { dKJPerMol = bondEnergy.getEnergy(); } } } return dKJPerMol; }
/** * Returns bond energy for a bond type, given atoms and bond type * @param sourceAtom First bondEnergy * @param targetAtom Second bondEnergy * @param bondOrder (single, double etc) * @return bond energy */ public int getEnergies(String sourceAtom, String targetAtom, Order bondOrder) { int dKJPerMol = -1; for (Map.Entry<Integer, BondEnergy> entry : bondEngergies.entrySet()) { BondEnergy bondEnergy = entry.getValue(); String atom1 = bondEnergy.getSymbolFirstAtom(); String atom2 = bondEnergy.getSymbolSecondAtom(); if ((atom1.equalsIgnoreCase(sourceAtom) && atom2.equalsIgnoreCase(targetAtom)) || (atom2.equalsIgnoreCase(sourceAtom) && atom1.equalsIgnoreCase(targetAtom))) { Order order = bondEnergy.getBondOrder(); if (order.compareTo(bondOrder) == 0) { dKJPerMol = bondEnergy.getEnergy(); } } } return dKJPerMol; }
/** * Returns true if the first bond has a higher bond order than the second bond. * It returns false if the bond order is equal, and if the order of the first * bond is lower than that of the second. Also returns false if either bond * order is unset. * * @param first The first bond order object * @param second The second bond order object * @return true if the first bond order is higher than the second one, false otherwise * @see #isLowerOrder(org.openscience.cdk.interfaces.IBond.Order, org.openscience.cdk.interfaces.IBond.Order) */ public static boolean isHigherOrder(IBond.Order first, IBond.Order second) { if (first == null || second == null || first == IBond.Order.UNSET || second == IBond.Order.UNSET) return false; return first.compareTo(second) > 0; }
/** * Returns true if the first bond has a lower bond order than the second bond. * It returns false if the bond order is equal, and if the order of the first * bond is larger than that of the second. Also returns false if either bond * order is unset. * * @param first The first bond order object * @param second The second bond order object * @return true if the first bond order is lower than the second one, false otherwise * @see #isHigherOrder(org.openscience.cdk.interfaces.IBond.Order, org.openscience.cdk.interfaces.IBond.Order) */ public static boolean isLowerOrder(IBond.Order first, IBond.Order second) { if (first == null || second == null || first == IBond.Order.UNSET || second == IBond.Order.UNSET) return false; return first.compareTo(second) < 0; }
/** * Returns true if the first bond has a higher bond order than the second bond. * It returns false if the bond order is equal, and if the order of the first * bond is lower than that of the second. Also returns false if either bond * order is unset. * * @param first The first bond order object * @param second The second bond order object * @return true if the first bond order is higher than the second one, false otherwise * @see #isLowerOrder(org.openscience.cdk.interfaces.IBond.Order, org.openscience.cdk.interfaces.IBond.Order) */ public static boolean isHigherOrder(IBond.Order first, IBond.Order second) { if (first == null || second == null || first == IBond.Order.UNSET || second == IBond.Order.UNSET) return false; return first.compareTo(second) > 0; }
/** * Returns true if the first bond has a lower bond order than the second bond. * It returns false if the bond order is equal, and if the order of the first * bond is larger than that of the second. Also returns false if either bond * order is unset. * * @param first The first bond order object * @param second The second bond order object * @return true if the first bond order is lower than the second one, false otherwise * @see #isHigherOrder(org.openscience.cdk.interfaces.IBond.Order, org.openscience.cdk.interfaces.IBond.Order) */ public static boolean isLowerOrder(IBond.Order first, IBond.Order second) { if (first == null || second == null || first == IBond.Order.UNSET || second == IBond.Order.UNSET) return false; return first.compareTo(second) < 0; }
public boolean matches(IBond bond) { IAtom atom1 = bond.getBegin(); IAtom atom2 = bond.getEnd(); if ((atom1.getSymbol().equalsIgnoreCase(symbol1) && atom2.getSymbol().equalsIgnoreCase(symbol2)) || (atom1.getSymbol().equalsIgnoreCase(symbol2) && atom2.getSymbol().equalsIgnoreCase(symbol1))) { if (bond.getOrder().compareTo(bondOrder) == 0) { return true; } } return false; } }
public synchronized boolean matches(IBond bond) { IAtom atom1 = bond.getAtom(0); IAtom atom2 = bond.getAtom(1); if ((atom1.getSymbol().equalsIgnoreCase(symbol1) && atom2.getSymbol().equalsIgnoreCase(symbol2)) || (atom1.getSymbol().equalsIgnoreCase(symbol2) && atom2.getSymbol().equalsIgnoreCase(symbol1))) { if (bond.getOrder().compareTo(bondOrder) == 0) { return true; } } return false; } }
public synchronized boolean matches(IBond bond) { IAtom atom1 = bond.getAtom(0); IAtom atom2 = bond.getAtom(1); if ((atom1.getSymbol().equalsIgnoreCase(symbol1) && atom2.getSymbol().equalsIgnoreCase(symbol2)) || (atom1.getSymbol().equalsIgnoreCase(symbol2) && atom2.getSymbol().equalsIgnoreCase(symbol1))) { if (bond.getOrder().compareTo(bondOrder) == 0) { return true; } } return false; } }
public synchronized boolean matches(IBond bond) { IAtom atom1 = bond.getAtom(0); IAtom atom2 = bond.getAtom(1); if ((atom1.getSymbol().equalsIgnoreCase(symbol1) && atom2.getSymbol().equalsIgnoreCase(symbol2)) || (atom1.getSymbol().equalsIgnoreCase(symbol2) && atom2.getSymbol().equalsIgnoreCase(symbol1))) { if (bond.getOrder().compareTo(bondOrder) == 0) { return true; } } return false; } }