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java.lang.Objectorg.jmol.adapter.smarter.AtomSetCollectionReader
org.jmol.adapter.readers.more.GhemicalMMReader
public class GhemicalMMReader
Reads Ghemical (
http://www.uku.fi/~thassine/ghemical)
molecular mechanics (*.mm1gp) files.
!Header mm1gp 100
!Info 1
!Atoms 6
0 6
1 6
2 1
3 1
4 1
5 1
!Bonds 5
1 0 D
2 0 S
3 0 S
4 1 S
5 1 S
!Coord
0 0.06677 -0.00197151 4.968e-07
1 -0.0667699 0.00197154 -5.19252e-07
2 0.118917 -0.097636 2.03406e-06
3 0.124471 0.0904495 -4.84021e-07
4 -0.118917 0.0976359 -2.04017e-06
5 -0.124471 -0.0904493 5.12591e-07
!Charges
0 -0.2
1 -0.2
2 0.1
3 0.1
4 0.1
5 0.1
!End
Field Summary |
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Fields inherited from class org.jmol.adapter.smarter.AtomSetCollectionReader |
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ANGSTROMS_PER_BOHR, applySymmetryToBonds, atomSetCollection, desiredModelNumber, desiredSpaceGroupIndex, doApplySymmetry, filter, getHeader, ignoreFileSymmetryOperators, ignoreFileUnitCell, iHaveDesiredModel, iHaveSymmetryOperators, iHaveUnitCell, latticeCells, line, modelNumber, needToApplySymmetry, next, notionalUnitCell, prevline, primitiveLatticeVectors, ptLine, reader, readerName, spaceGroup |
Constructor Summary | |
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GhemicalMMReader()
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Method Summary | |
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(package private) void |
processAtoms()
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(package private) void |
processBonds()
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(package private) void |
processCharges()
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(package private) void |
processCoord()
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(package private) void |
processHeader()
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(package private) void |
processInfo()
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AtomSetCollection |
readAtomSetCollection(java.io.BufferedReader reader)
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Methods inherited from class java.lang.Object |
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clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait |
Constructor Detail |
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public GhemicalMMReader()
Method Detail |
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public AtomSetCollection readAtomSetCollection(java.io.BufferedReader reader)
readAtomSetCollection
in class AtomSetCollectionReader
void processHeader()
void processInfo()
void processAtoms() throws java.lang.Exception
java.lang.Exception
void processBonds() throws java.lang.Exception
java.lang.Exception
void processCoord() throws java.lang.Exception
java.lang.Exception
void processCharges() throws java.lang.Exception
java.lang.Exception
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