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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/mayachemtools/docs/modules/man3/Bond.3 Wed Jan 20 11:55:01 2016 -0500 @@ -0,0 +1,715 @@ +.\" Automatically generated by Pod::Man 2.25 (Pod::Simple 3.22) +.\" +.\" Standard preamble: +.\" ======================================================================== +.de Sp \" Vertical space (when we can't use .PP) +.if t .sp .5v +.if n .sp +.. +.de Vb \" Begin verbatim text +.ft CW +.nf +.ne \\$1 +.. +.de Ve \" End verbatim text +.ft R +.fi +.. +.\" Set up some character translations and predefined strings. \*(-- will +.\" give an unbreakable dash, \*(PI will give pi, \*(L" will give a left +.\" double quote, and \*(R" will give a right double quote. \*(C+ will +.\" give a nicer C++. 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Always turn off hyphenation; it makes +.\" way too many mistakes in technical documents. +.if n .ad l +.nh +.SH "NAME" +Bond +.SH "SYNOPSIS" +.IX Header "SYNOPSIS" +use Bond; +.PP +use Bond qw(:all); +.SH "DESCRIPTION" +.IX Header "DESCRIPTION" +\&\fBBond\fR class provides the following methods: +.PP +new, Copy, DeleteBond, GetAtoms, GetBondBeginAtom, GetBondEndAtom, +GetBondFromAtom, GetBondToAtom, GetBondedAtom, GetCommonAtom, GetLargestRing, +GetNumOfRings, GetNumOfRingsWithEvenSize, GetNumOfRingsWithOddSize, +GetNumOfRingsWithSize, GetNumOfRingsWithSizeGreaterThan, +GetNumOfRingsWithSizeLessThan, GetRings, GetRingsWithEvenSize, +GetRingsWithOddSize, GetRingsWithSize, GetRingsWithSizeGreaterThan, +GetRingsWithSizeLessThan, GetSizeOfLargestRing, GetSizeOfSmallestRing, +GetSmallestRing, IsAromatic, IsBondStereochemistrySpecified, IsBondTypeSpecified, +IsCis, IsCisOrTrans, IsCoordinate, IsDative, IsDouble, IsDown, IsDownward, IsHash, +IsInRing, IsInRingOfSize, IsIonic, IsNotInRing, IsOnlyInOneRing, IsQuadruple, +IsQuintuple, IsSextuple, IsSingle, IsTautomeric, IsTrans, IsTriple, IsUp, +IsUpOrDown, IsUpward, IsWedge, IsWedgeOrHash, SetAtoms, SetBondOrder, +SetBondStereochemistry, SetBondType, StringifyBond, SwitchBondFromAndToAtoms +.PP +\&\fBBond\fR class is derived from \fBObjectProperty\fR base class which provides methods not explicitly +defined in \fBAtom\fR or \fBObjectProperty\fR class using Perl's \s-1AUTOLOAD\s0 functionality. These methods +are generated on-the-fly for a specified object property: +.PP +.Vb 3 +\& Set<PropertyName>(<PropertyValue>); +\& $PropertyValue = Get<PropertyName>(); +\& Delete<PropertyName>(); +.Ve +.SS "\s-1METHODS\s0" +.IX Subsection "METHODS" +.IP "\fBnew\fR" 4 +.IX Item "new" +.Vb 1 +\& $NewBond = new Bond([%PropertyNameAndValues]); +.Ve +.Sp +Using specified \fIBond\fR property names and values hash, \fBnew\fR method creates a new object +and returns a reference to newly created \fBBond\fR object. By default, following properties are +initialized: +.Sp +.Vb 4 +\& ID = SequentialObjectID +\& @Atoms = (); +\& BondType = "" +\& BondOrder = "" +.Ve +.Sp +Except for \fI\s-1ID\s0\fR property, all other default properties and other additional properties can +be set during invocation of this method. +.Sp +Examples: +.Sp +.Vb 3 +\& $Bond = new Bond(); +\& $DoubleBond = new Bond(\*(AqAtoms\*(Aq => [$Atom2, $Atom1], +\& \*(AqBondOrder\*(Aq => 2); +.Ve +.IP "\fBCopy\fR" 4 +.IX Item "Copy" +.Vb 1 +\& $BondCopy = $Bond\->Copy(); +.Ve +.Sp +Copy \fIBond\fR and its associated data using \fBStorable::dclone\fR and return a new +\&\fBBond\fR object. +.IP "\fBDeleteBond\fR" 4 +.IX Item "DeleteBond" +.Vb 1 +\& $Bond\->DeleteBond(); +.Ve +.Sp +Delete \fIBond\fR between atoms in from a molecule. +.IP "\fBGetAtoms\fR" 4 +.IX Item "GetAtoms" +.Vb 1 +\& @BondedAtoms = $Bond\->GetAtoms(); +.Ve +.Sp +Returns an array containing \fIAtoms\fR invoved in \fIBond\fR. +.IP "\fBGetBondedAtom\fR" 4 +.IX Item "GetBondedAtom" +.Vb 1 +\& $BondedAtom = $Bond\->GetBondedAtom($Atom); +.Ve +.Sp +Returns \fBBondedAtom\fR bonded to \fIAtom\fR in \fIBond\fR. +.IP "\fBGetBondBeginAtom\fR" 4 +.IX Item "GetBondBeginAtom" +.Vb 1 +\& $BeginAtom = $Bond\->GetBondBeginAtom(); +.Ve +.Sp +Returns \fBBeginAtom\fR corresponding to bond starting atom in \fIBond\fR. +.IP "\fBGetBondEndAtom\fR" 4 +.IX Item "GetBondEndAtom" +.Vb 1 +\& $EndAtom = $Bond\->GetBondEndAtom(); +.Ve +.Sp +Returns \fBEndAtom\fR corresponding to bond ending atom in \fIBond\fR. +.IP "\fBGetBondFromAtom\fR" 4 +.IX Item "GetBondFromAtom" +.Vb 1 +\& $FromAtom = $Bond\->GetBondFromAtom(); +.Ve +.Sp +Returns \fBFromAtom\fR corresponding to bond starting atom in \fIBond\fR. +.IP "\fBGetBondToAtom\fR" 4 +.IX Item "GetBondToAtom" +.Vb 1 +\& $ToAotm = $Bond\->GetBondToAtom(); +.Ve +.Sp +Returns \fBToAtom\fR corresponding to bond ending atom in \fIBond\fR. +.IP "\fBGetCommonAtom\fR" 4 +.IX Item "GetCommonAtom" +.Vb 1 +\& $CommonAtom = $Bond\->GetCommonAtom($OtherBond); +.Ve +.Sp +Returns \fBAtom\fR common to both \fIBond\fR and \fI\f(CI$OtherBond\fI\fR. +.IP "\fBGetLargestRing\fR" 4 +.IX Item "GetLargestRing" +.Vb 1 +\& @RingAtoms = $Bond\->GetLargestRing(); +.Ve +.Sp +Returns an array of ring \fIAtoms\fR corresponding to the largest ring containing \fIBond\fR. +in a molecule +.IP "\fBGetNumOfRings\fR" 4 +.IX Item "GetNumOfRings" +.Vb 1 +\& $NumOfRings = $Bond\->GetNumOfRings(); +.Ve +.Sp +Returns number of rings containing \fIBond\fR in a molecule. +.IP "\fBGetNumOfRingsWithEvenSize\fR" 4 +.IX Item "GetNumOfRingsWithEvenSize" +.Vb 1 +\& $NumOfRings = $Bond\->GetNumOfRingsWithEvenSize(); +.Ve +.Sp +Returns number of rings with even size containing \fIBond\fR in a molecule. +.IP "\fBGetNumOfRingsWithOddSize\fR" 4 +.IX Item "GetNumOfRingsWithOddSize" +.Vb 1 +\& $NumOfRings = $Bond\->GetNumOfRingsWithOddSize(); +.Ve +.Sp +Returns number of rings with odd size containing \fIBond\fR in a molecule. +.IP "\fBGetNumOfRingsWithSize\fR" 4 +.IX Item "GetNumOfRingsWithSize" +.Vb 1 +\& $NumOfRings = $Bond\->GetNumOfRingsWithSize($RingSize); +.Ve +.Sp +Returns number of rings with specific \fIRingSize\fR containing \fIBond\fR in a molecule. +.IP "\fBGetNumOfRingsWithSizeGreaterThan\fR" 4 +.IX Item "GetNumOfRingsWithSizeGreaterThan" +.Vb 1 +\& $NumOfRings = $Bond\->GetNumOfRingsWithSizeGreaterThan($RingSize); +.Ve +.Sp +Returns number of rings with size greater than specific \fIRingSize\fR containing +\&\fIBond\fR in a molecule. +.IP "\fBGetNumOfRingsWithSizeLessThan\fR" 4 +.IX Item "GetNumOfRingsWithSizeLessThan" +.Vb 1 +\& $NumOfRings = $Bond\->GetNumOfRingsWithSizeLessThan($RingSize); +.Ve +.Sp +Returns number of rings with size less than specific \fIRingSize\fR containing \fIBond\fR +in a molecule. +.IP "\fBGetRings\fR" 4 +.IX Item "GetRings" +.Vb 1 +\& @Rings = $Bond\->GetRings(); +.Ve +.Sp +Returns an array of references to arrays containing ring atoms corressponding +to all rings containing \fIBond\fR in a molecule. +.IP "\fBGetRingsWithEvenSize\fR" 4 +.IX Item "GetRingsWithEvenSize" +.Vb 1 +\& @Rings = $Bond\->GetRingsWithEvenSize(); +.Ve +.Sp +Returns an array of references to arrays containing ring atoms corressponding to all rings with even size +containing \fIBond\fR in a molecule. +.IP "\fBGetRingsWithOddSize\fR" 4 +.IX Item "GetRingsWithOddSize" +.Vb 1 +\& @Rings = $Bond\->GetRingsWithOddSize(); +.Ve +.Sp +Returns an array of references to arrays containing ring atoms corressponding to all rings with odd size +containing \fIBond\fR in a molecule. +.IP "\fBGetRingsWithSize\fR" 4 +.IX Item "GetRingsWithSize" +.Vb 1 +\& @Rings = $Bond\->GetRingsWithSize($RingSize); +.Ve +.Sp +Returns an array of references to arrays containing ring atoms corressponding to all rings with specific +\&\fIRingSize \fRcontaining \fIBond\fR in a molecule. +.IP "\fBGetRingsWithSizeGreaterThan\fR" 4 +.IX Item "GetRingsWithSizeGreaterThan" +.Vb 1 +\& @Rings = $Bond\->GetRingsWithSizeGreaterThan($RingSize); +.Ve +.Sp +Returns an array of references to arrays containing ring atoms corressponding to all rings with size +greater than specific \fIRingSize \fRcontaining \fIBond\fR in a molecule. +.IP "\fBGetRingsWithSizeLessThan\fR" 4 +.IX Item "GetRingsWithSizeLessThan" +.Vb 1 +\& @Rings = $Bond\->GetRingsWithSizeLessThan($RingSize); +.Ve +.Sp +Returns an array of references to arrays containing ring atoms corressponding to all rings with size +less than specific \fIRingSize \fRcontaining \fIBond\fR in a molecule. +.IP "\fBGetSizeOfLargestRing\fR" 4 +.IX Item "GetSizeOfLargestRing" +.Vb 1 +\& $Size = $Bond\->GetSizeOfLargestRing(); +.Ve +.Sp +Returns size of the largest ring containing \fIBond\fR in a molecule. +.IP "\fBGetSizeOfSmallestRing\fR" 4 +.IX Item "GetSizeOfSmallestRing" +.Vb 1 +\& $Size = $Bond\->GetSizeOfSmallestRing(); +.Ve +.Sp +Returns size of the smallest ring containing \fIBond\fR in a molecule. +.IP "\fBGetSmallestRing\fR" 4 +.IX Item "GetSmallestRing" +.Vb 1 +\& @RingAtoms = $Bond\->GetSmallestRing(); +.Ve +.Sp +Returns an array of ring \fIAtoms\fR corresponding to the largest ring containing \fIBond\fR +in a molecule. +.IP "\fBIsAromatic\fR" 4 +.IX Item "IsAromatic" +.Vb 1 +\& $Status = $Bond\->IsAromatic(); +.Ve +.Sp +Returns 1 or 0 based on whether it's an aromatic \fIBond\fR. +.IP "\fBIsBondStereochemistrySpecified\fR" 4 +.IX Item "IsBondStereochemistrySpecified" +.Vb 1 +\& $Status = $Bond\->IsBondStereochemistrySpecified(); +.Ve +.Sp +Returns 1 or 0 based on whether \fIBond\fR's sterochemistry is specified. +.IP "\fBIsBondTypeSpecified\fR" 4 +.IX Item "IsBondTypeSpecified" +.Vb 1 +\& $Status = $Bond\->IsBondTypeSpecified(); +.Ve +.Sp +Returns 1 or 0 based on whether \fIBond\fR's type is specified. +.IP "\fBIsCis\fR" 4 +.IX Item "IsCis" +.Vb 1 +\& $Status = $Bond\->IsCis(); +.Ve +.Sp +Returns 1 or 0 based on whether it's a cis \fIBond\fR. +.IP "\fBIsCisOrTrans\fR" 4 +.IX Item "IsCisOrTrans" +.Vb 1 +\& $Status = $Bond\->IsCisOrTrans(); +.Ve +.Sp +Returns 1 or 0 based on whether it's a cis or trans \fIBond\fR. +.IP "\fBIsCoordinate\fR" 4 +.IX Item "IsCoordinate" +.Vb 1 +\& $Status = $Bond\->IsCoordinate(); +.Ve +.Sp +Returns 1 or 0 based on whether it's a coordinate or dative \fIBond\fR. +.IP "\fBIsDative\fR" 4 +.IX Item "IsDative" +.Vb 1 +\& $Status = $Bond\->IsDative(); +.Ve +.Sp +Returns 1 or 0 based on whether it's a coordinate or dative \fIBond\fR. +.IP "\fBIsDouble\fR" 4 +.IX Item "IsDouble" +.Vb 1 +\& $Status =$Bond\->IsDouble(); +.Ve +.Sp +Returns 1 or 0 based on whether it's a double \fIBond\fR. +.IP "\fBIsDown\fR" 4 +.IX Item "IsDown" +.Vb 1 +\& $Status = $Bond\->IsDown(); +.Ve +.Sp +Returns 1 or 0 based on whether it's a hash or down single \fIBond\fR. +.IP "\fBIsDownward\fR" 4 +.IX Item "IsDownward" +.Vb 1 +\& $Return = $Bond\->IsDownward(); +.Ve +.Sp +Returns 1 or 0 based on whether it's a downward \fIBond\fR. +.IP "\fBIsHash\fR" 4 +.IX Item "IsHash" +.Vb 1 +\& $Status = $Bond\->IsHash(); +.Ve +.Sp +Returns 1 or 0 based on whether it's a hash or down single \fIBond\fR. +.IP "\fBIsInRing\fR" 4 +.IX Item "IsInRing" +.Vb 1 +\& $Status = $Bond\->IsInRing(); +.Ve +.Sp +Returns 1 or 0 based on whether \fIBond\fR is present in a ring. +.IP "\fBIsInRingOfSize\fR" 4 +.IX Item "IsInRingOfSize" +.Vb 1 +\& $Status = $Bond\->IsInRingOfSize($Size); +.Ve +.Sp +Returns 1 or 0 based on whether \fIBond\fR is present in a ring of specific \fISize\fR. +.IP "\fBIsIonic\fR" 4 +.IX Item "IsIonic" +.Vb 1 +\& $Status = $Bond\->IsIonic(); +.Ve +.Sp +Returns 1 or 0 based on whether it's an ionic \fIBond\fR. +.IP "\fBIsNotInRing\fR" 4 +.IX Item "IsNotInRing" +.Vb 1 +\& $Status = $Bond\->IsNotInRing(); +.Ve +.Sp +Returns 1 or 0 based on whether \fIBond\fR is not present in a ring. +.IP "\fBIsOnlyInOneRing\fR" 4 +.IX Item "IsOnlyInOneRing" +.Vb 1 +\& $Status = $Bond\->IsOnlyInOneRing(); +.Ve +.Sp +Returns 1 or 0 based on whether \fIBond\fR is only present in one ring. +.IP "\fBIsQuadruple\fR" 4 +.IX Item "IsQuadruple" +.Vb 1 +\& $Status = $Bond\->IsQuadruple(); +.Ve +.Sp +Returns 1 or 0 based on whether it's a quadruple \fIBond\fR. +.IP "\fBIsQuintuple\fR" 4 +.IX Item "IsQuintuple" +.Vb 1 +\& $Status = $Bond\->IsQuintuple(); +.Ve +.Sp +Returns 1 or 0 based on whether it's a quintuple \fIBond\fR. +.IP "\fBIsSextuple\fR" 4 +.IX Item "IsSextuple" +.Vb 1 +\& $Status = $Bond\->IsSextuple(); +.Ve +.Sp +Returns 1 or 0 based on whether it's a sextuple \fIBond\fR. +.IP "\fBIsSingle\fR" 4 +.IX Item "IsSingle" +.Vb 1 +\& $Status =$Bond\->IsSingle(); +.Ve +.Sp +Returns 1 or 0 based on whether it's a single \fIBond\fR. +.IP "\fBIsTriple\fR" 4 +.IX Item "IsTriple" +.Vb 1 +\& $Status =$Bond\->IsTriple(); +.Ve +.Sp +Returns 1 or 0 based on whether it's a triple \fIBond\fR. +.IP "\fBIsTautomeric\fR" 4 +.IX Item "IsTautomeric" +.Vb 1 +\& $Status = $Bond\->IsTautomeric(); +.Ve +.Sp +Returns 1 or 0 based on whether it's a \fIBond\fR. +.IP "\fBIsTrans\fR" 4 +.IX Item "IsTrans" +.Vb 1 +\& $Status = $Bond\->IsTrans(); +.Ve +.Sp +Returns 1 or 0 based on whether it's a trans \fIBond\fR. +.IP "\fBIsUp\fR" 4 +.IX Item "IsUp" +.Vb 1 +\& $Status = $Bond\->IsUp(); +.Ve +.Sp +Returns 1 or 0 based on whether it's a up \fIBond\fR. +.IP "\fBIsUpOrDown\fR" 4 +.IX Item "IsUpOrDown" +.Vb 1 +\& $Status = $Bond\->IsUpOrDown(); +.Ve +.Sp +Returns 1 or 0 based on whether it's an up or down \fIBond\fR. +.IP "\fBIsUpward\fR" 4 +.IX Item "IsUpward" +.Vb 1 +\& $Status = $Bond\->IsUpward(); +.Ve +.Sp +Returns 1 or 0 based on whether it's an upward \fIBond\fR. +.IP "\fBIsWedge\fR" 4 +.IX Item "IsWedge" +.Vb 1 +\& $Status = $Bond\->IsWedge(); +.Ve +.Sp +Returns 1 or 0 based on whether it's a wedge \fIBond\fR. +.IP "\fBIsWedgeOrHash\fR" 4 +.IX Item "IsWedgeOrHash" +.Vb 1 +\& $Status = $Bond\->IsWedgeOrHash(); +.Ve +.Sp +Returns 1 or 0 based on whether it's a wedge or hash \fIBond\fR. +.IP "\fBSetAtoms\fR" 4 +.IX Item "SetAtoms" +.Vb 2 +\& $Bond\->SetAtoms($AtomsRef); +\& $Bond\->SetAtoms(@Atoms); +.Ve +.Sp +Set atoms of \fIBond\fR to atoms in \fIAtoms\fR array or in a reference to an array of atoms +and return \fIBond\fR. +.IP "\fBSetBondOrder\fR" 4 +.IX Item "SetBondOrder" +.Vb 1 +\& $Bond\->SetBondOrder($BondOrder); +.Ve +.Sp +Sets bond order of \fIBond\fR to specified \fIBondOrder\fR and returns \fIBond\fR. Possible bond order +values: 1 = Single, 1.5 = Aromatic, 2 = Double, 3 = Triple, 4 = Quadruple, 5 = Quintuple, +6 = Sextuple, 7 = Septuple +.Sp +Notes: +.Sp +.Vb 8 +\& . BondType property is automatically assigned using default BondType +\& values for specified BondOrder. +\& . BondType values can also be explicit set. +\& . To make bonds aromatic in a ring, explicitly set "Aromatic" +\& property for bond/atoms and make sure appropriate BondOrder +\& values are assigned. +\& . Dative or coordinate bond types are treated as single bond types with +\& explicit formal charge of + and \- on first and second bond atoms. +.Ve +.IP "\fBSetBondType\fR" 4 +.IX Item "SetBondType" +.Vb 1 +\& $Bond\->SetBondType($BondType); +.Ve +.Sp +Sets bond type for \fIBond\fR to specified \fIBondType\fR and returns \fIBond\fR. Possible bond type +values for different bond orders are: +.Sp +.Vb 9 +\& 0: None, Ionic, Unspecified +\& 1 : Single, Dative, Coordinate, SingleOrDouble, SingleOrAromatic, Tautomeric +\& 2 : Double, SingleOrDouble, DoubleOrAromatic, Tautomeric +\& 3 : Triple +\& 4 : Quadruple +\& 5 : Quintuple +\& 6 : Sextuple +\& 7 : Septuple +\& 1.5 : Aromatic, Resonance, SingleOrAromatic, DoubleOrAromatic +.Ve +.Sp +Notes: +.Sp +.Vb 3 +\& o BondType Any is valid for all BondOrders. +\& o BondOrder property is automatically assigned using default BondOrder +\& values for specified BondType. +.Ve +.Sp +Possible bond stereochemistry values for different bond orders are: +.Sp +.Vb 4 +\& 0 : None, Unspecified +\& 1 : Wedge, Up, Hash, Down, Wavy, WedgeOrHash, UpOrDown, Upward, Downward, +\& None, Unspecified +\& 2 : Cis, Trans, Z, E, DoubleCross, CisOrTrans, None, Unspecified +.Ve +.IP "\fBSetBondStereochemistry\fR" 4 +.IX Item "SetBondStereochemistry" +.Vb 1 +\& $Bond = $Bond\->SetBondStereochemistry($BondStereochemistry); +.Ve +.Sp +Sets bond stereochemistry of \fIBond\fR to specified \fIBondStereochemistry\fR and +returns \fIBond\fR. Possible \fIBondStereoChemistry\fR values for different bond orders +are: +.Sp +BondOrder: 1 +.Sp +.Vb 1 +\& None, Unspecified: Not a stereo bond or unspecified +\& +\& Wedge, Up : Wedge end pointing up +\& Hash, Down: Wedge end pointing down +\& Wavy, WedgeOrHash, UpOrDown: Wedge end up or down +\& +\& Upward: Single bond around cis/trans double bonds pointing upward +\& Downward: Single bond around cis/trans double bonds pointing upward +.Ve +.Sp +Notes: +.Sp +.Vb 3 +\& o Wedge starts at begin atom of a bond making wedge pointed end always +\& at this atom. +\& o Upward/downward bonds start at atoms involved in cis/trans double bonds. +.Ve +.Sp +BondOrder: 2 +.Sp +.Vb 1 +\& None, Unspecified: Not a stereo bond or unspecified +\& +\& Z, cis: Similar groups on same side of double bond +\& E, trans: Similar groups on different side of double bond +\& +\& CisOrTrans, DoubleCross: cis or trans +.Ve +.IP "\fBStringifyBond\fR" 4 +.IX Item "StringifyBond" +.Vb 1 +\& $BondString = $Bond\->StringifyBond(); +.Ve +.Sp +Returns a string containing information about \fIbond\fR object. +.IP "\fBSwitchBondFromAndToAtoms\fR" 4 +.IX Item "SwitchBondFromAndToAtoms" +.Vb 1 +\& $Bond = $Bond\->SwitchBondFromAndToAtoms(); +.Ve +.Sp +Swaps bond from and to atoms in \fIBond\fR and returns \fIBond\fR. +.SH "AUTHOR" +.IX Header "AUTHOR" +Manish Sud <msud@san.rr.com> +.SH "SEE ALSO" +.IX Header "SEE ALSO" +Atom.pm, Molecule.pm +.SH "COPYRIGHT" +.IX Header "COPYRIGHT" +Copyright (C) 2015 Manish Sud. All rights reserved. +.PP +This file is part of MayaChemTools. +.PP +MayaChemTools is free software; you can redistribute it and/or modify it under +the terms of the \s-1GNU\s0 Lesser General Public License as published by the Free +Software Foundation; either version 3 of the License, or (at your option) +any later version.