Package org.jmol.minimize.forcefield
Class AtomType
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- org.jmol.minimize.forcefield.AtomType
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public class AtomType extends java.lang.Object
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Field Summary
Fields Modifier and Type Field Description (package private) boolean
arom
MMFF aromatic types 37, 38, 39, 44, 58, 59, 63, 64, 65, 66, 69, 78, 79, 81, 82(package private) java.lang.String
descr
(package private) int
elemNo
(package private) float
fcadj
(package private) float
formalCharge
(package private) int
hType
(package private) int
mltb
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
mmType
(package private) boolean
pilp
MMFF pi lone pair type, i.e.(package private) boolean
sbmb
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) java.lang.String
smartsCode
(package private) int
val
valence (number of bonds, generally 4 for neutral carbon, regardless of bonding, but 3 in the case of isonitrile)
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Constructor Summary
Constructors Constructor Description AtomType(int elemNo, int mmType, int hType, float formalCharge, int val, java.lang.String descr, java.lang.String smartsCode)
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Field Detail
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elemNo
int elemNo
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descr
java.lang.String descr
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smartsCode
java.lang.String smartsCode
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mmType
int mmType
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hType
int hType
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formalCharge
float formalCharge
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fcadj
float fcadj
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sbmb
boolean sbmb
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
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arom
boolean arom
MMFF aromatic types 37, 38, 39, 44, 58, 59, 63, 64, 65, 66, 69, 78, 79, 81, 82
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pilp
boolean pilp
MMFF 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
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mltb
int mltb
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]
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val
int val
valence (number of bonds, generally 4 for neutral carbon, regardless of bonding, but 3 in the case of isonitrile)
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