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Documentation now contains the types of the input arguments that are …
…being passed to actions
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Gareth Aneurin Tribello
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Aug 13, 2024
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Original file line number | Diff line number | Diff line change |
---|---|---|
@@ -1,5 +1,5 @@ | ||
{ | ||
"dallk" : { | ||
"expansion" : "dallk_vatom1: CENTER ATOMS=1,2 \ndallk_vatom2: CENTER ATOMS=3,4 \ndallk_vatom3: CENTER ATOMS=5,6 \ndallk_grp: GROUP ATOMS=dallk_vatom1,dallk_vatom2,dallk_vatom3 \ndallk: DISTANCE ATOMS1=1,2 ATOMS2=3,4 ATOMS3=5,6 \ndallk_lt1: LESS_THAN ARG=dallk SWITCH={RATIONAL R_0=1.0} \ndallk_lessthan-1: SUM ARG=dallk_lt1 PERIODIC=NO \ndallk_lt2: LESS_THAN ARG=dallk SWITCH={RATIONAL R_0=1.5} \ndallk_lessthan-2: SUM ARG=dallk_lt2 PERIODIC=NO \ndallk_lowest: LOWEST ARG=dallk \ndallk_mean: MEAN ARG=dallk PERIODIC=NO " | ||
"expansion" : "dallk_vatom1: CENTER ATOMS=1,2 \ndallk_vatom2: CENTER ATOMS=3,4 \ndallk_vatom3: CENTER ATOMS=5,6 \ndallk_grp: GROUP ATOMS=dallk_vatom1,dallk_vatom2,dallk_vatom3 \ndallk: DISTANCE ATOMS1=1,2 ATOMS2=3,4 ATOMS3=5,6 \ndallk_lt1: LESS_THAN ARG=dallk SWITCH={RATIONAL R_0=1.0}\ndallk_lessthan-1: SUM ARG=dallk_lt1 PERIODIC=NO\ndallk_lt2: LESS_THAN ARG=dallk SWITCH={RATIONAL R_0=1.5}\ndallk_lessthan-2: SUM ARG=dallk_lt2 PERIODIC=NO\ndallk_lowest: LOWEST ARG=dallk\ndallk_mean: MEAN ARG=dallk PERIODIC=NO" | ||
} | ||
} |
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Original file line number | Diff line number | Diff line change |
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{ | ||
"q1" : { | ||
"expansion" : "q1_grp: GROUP ATOMS=1-10 \nq1_mat: CONTACT_MATRIX GROUP=1-10 SWITCH={RATIONAL R_0=1} COMPONENTS \nq1_sh: SPHERICAL_HARMONIC ARG=q1_mat.x,q1_mat.y,q1_mat.z,q1_mat.w L=1 \nq1_denom_ones: ONES SIZE=10\nq1_denom: MATRIX_VECTOR_PRODUCT ARG=q1_mat.w,q1_denom_ones \nq1_sp: MATRIX_VECTOR_PRODUCT ARG=q1_sh.*,q1_denom_ones \nq1_norm2: COMBINE PERIODIC=NO POWERS=2,2,2,2,2,2 ARG=q1_sp.rm-n1,q1_sp.im-n1,q1_sp.rm-0,q1_sp.im-0,q1_sp.rm-p1,q1_sp.im-p1 \nq1_norm: CUSTOM ARG=q1_norm2 FUNC=sqrt(x) PERIODIC=NO \nq1: CUSTOM ARG=q1_norm,q1_denom FUNC=x/y PERIODIC=NO " | ||
"expansion" : "q1_grp: GROUP ATOMS=1-10 \nq1_mat: CONTACT_MATRIX GROUP=1-10 SWITCH={RATIONAL R_0=1} COMPONENTS \nq1_sh: SPHERICAL_HARMONIC ARG=q1_mat.x,q1_mat.y,q1_mat.z,q1_mat.w L=1\nq1_denom_ones: ONES SIZE=10\nq1_denom: MATRIX_VECTOR_PRODUCT ARG=q1_mat.w,q1_denom_ones\nq1_sp: MATRIX_VECTOR_PRODUCT ARG=q1_sh.*,q1_denom_ones\nq1_norm2: COMBINE PERIODIC=NO POWERS=2,2,2,2,2,2 ARG=q1_sp.rm-n1,q1_sp.im-n1,q1_sp.rm-0,q1_sp.im-0,q1_sp.rm-p1,q1_sp.im-p1\nq1_norm: CUSTOM ARG=q1_norm2 FUNC=sqrt(x) PERIODIC=NO\nq1: CUSTOM ARG=q1_norm,q1_denom FUNC=x/y PERIODIC=NO" | ||
} | ||
} |
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