Package org.jmol.minimize.forcefield
Class AtomType
java.lang.Object
org.jmol.minimize.forcefield.AtomType
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Field Summary
FieldsModifier and TypeFieldDescription(package private) boolean
MMFF aromatic types 37, 38, 39, 44, 58, 59, 63, 64, 65, 66, 69, 78, 79, 81, 82(package private) String
(package private) int
(package private) float
(package private) float
(package private) int
(package private) int
MMFF multiple bond type "specifies cases in which double (2) or triple (3) bonds are expected to be made to an atom having the listed atom type" [https://hpc.nih.gov/apps/charmm/c39b2html/mmff_params.html](package private) int
(package private) boolean
MMFF pi lone pair type, i.e.(package private) boolean
MMFF special bond types 2, 3, 4, 9, 30, 37, 39, 54, 57, 58, 63, 64, 67, 75, 78, 80, 81 for which a=b-c=d bc bond should be considered single, not double(package private) String
(package private) int
valence (number of bonds, generally 4 for neutral carbon, regardless of bonding, but 3 in the case of isonitrile) -
Constructor Summary
Constructors -
Method Summary
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Field Details
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elemNo
int elemNo -
descr
String descr -
smartsCode
String smartsCode -
mmType
int mmType -
hType
int hType -
formalCharge
float formalCharge -
fcadj
float fcadj -
sbmb
boolean sbmbMMFF special bond types 2, 3, 4, 9, 30, 37, 39, 54, 57, 58, 63, 64, 67, 75, 78, 80, 81 for which a=b-c=d bc bond should be considered single, not double -
arom
boolean aromMMFF aromatic types 37, 38, 39, 44, 58, 59, 63, 64, 65, 66, 69, 78, 79, 81, 82 -
pilp
boolean pilpMMFF pi lone pair type, i.e. "those atom types which have a pi lone pair capable of partaking in resonance interactions with, say, an adjacent multiple bond" [https://hpc.nih.gov/apps/charmm/c39b2html/mmff_params.html] 6, 8, 10, 11, 12, 13, 14, 15, 26, 32, 35, 39, 40, 43, 44, 59, 62, 70, 72, 76 -
mltb
int mltbMMFF multiple bond type "specifies cases in which double (2) or triple (3) bonds are expected to be made to an atom having the listed atom type" [https://hpc.nih.gov/apps/charmm/c39b2html/mmff_params.html] -
val
int valvalence (number of bonds, generally 4 for neutral carbon, regardless of bonding, but 3 in the case of isonitrile)
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Constructor Details
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AtomType
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