@@ -39,9 +39,9 @@ Base type for all n-body interactions. `N` denotes the body order
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abstract type NBodyInteraction{N} <: Interaction end
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"""
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- Base type for all specific interactions . `N` denotes number of atoms in the interaction.
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+ Base type for all specific interaction lists . `N` denotes number of atoms in the interaction.
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"""
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- abstract type SpecificInteraction {N} <: Interaction end
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+ abstract type SpecificInteractionList {N} <: Interaction end
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"""
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Type alias for pairwise interactions
@@ -55,7 +55,7 @@ const PairwiseInteraction = NBodyInteraction{2}
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A list of specific interactions that involve one atom such as position restraints.
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"""
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- struct InteractionList1Atoms{I, T} <: SpecificInteraction {1}
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+ struct InteractionList1Atoms{I, T} <: SpecificInteractionList {1}
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is:: I
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inters:: T
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types:: Vector{String}
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A list of specific interactions that involve two atoms such as bond potentials.
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"""
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- struct InteractionList2Atoms{I, T} <: SpecificInteraction {2}
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+ struct InteractionList2Atoms{I, T} <: SpecificInteractionList {2}
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is:: I
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js:: I
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inters:: T
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A list of specific interactions that involve three atoms such as bond angle potentials.
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"""
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- struct InteractionList3Atoms{I, T} <: SpecificInteraction {3}
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+ struct InteractionList3Atoms{I, T} <: SpecificInteractionList {3}
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is:: I
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js:: I
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ks:: I
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A list of specific interactions that involve four atoms such as torsion potentials.
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"""
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- struct InteractionList4Atoms{I, T} <: SpecificInteraction {4}
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+ struct InteractionList4Atoms{I, T} <: SpecificInteractionList {4}
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is:: I
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js:: I
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ks:: I
@@ -623,6 +623,9 @@ function System(;
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@warn " eltype of coords or velocities is not isbits, it is recomended to use a vector of SVector's for performance"
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end
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+ all (pairwise_inters .< : PairwiseInteraction) || error (" pairwise_inters are not all PairwiseInteraction types" )
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+ all (specific_inter_lists .< : SpecificInteractionList) || error (" specific_inter_lists are not all SpecificInteractionList types" )
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+
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check_units (atoms, coords, vels, energy_units, force_units, pairwise_inters,
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specific_inter_lists, general_inters, boundary)
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