Merge branch 'develop' into variable-custom-atom-properties
This commit is contained in:
Axel Kohlmeyer
@ -626,22 +626,22 @@ They must be specified in uppercase.
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* - HOPPER90
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- GPU
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- NVIDIA Hopper generation CC 9.0 GPU
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* - VEGA900
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* - AMD_GFX906
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- GPU
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- AMD GPU MI25 GFX900
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* - VEGA906
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- AMD GPU MI50/MI60
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* - AMD_GFX908
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- GPU
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- AMD GPU MI50/MI60 GFX906
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* - VEGA908
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- AMD GPU MI100
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* - AMD_GFX90A
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- GPU
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- AMD GPU MI100 GFX908
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* - VEGA90A
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- AMD GPU MI200
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* - AMD_GFX942
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- GPU
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- AMD GPU MI200 GFX90A
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* - NAVI1030
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- AMD GPU MI300
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* - AMD_GFX1030
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- GPU
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- AMD GPU V620/W6800
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* - NAVI1100
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* - AMD_GFX1100
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- GPU
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- AMD GPU RX7900XTX
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* - INTEL_GEN
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@ -666,7 +666,7 @@ They must be specified in uppercase.
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- GPU
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- Intel GPU Ponte Vecchio
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This list was last updated for version 4.0.1 of the Kokkos library.
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This list was last updated for version 4.2 of the Kokkos library.
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.. tabs::
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@ -53,7 +53,7 @@ Syntax
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x == y, x != y, x < y, x <= y, x > y, x >= y, x && y, x \|\| y, x \|\^ y, !x
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math functions = sqrt(x), exp(x), ln(x), log(x), abs(x),
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sin(x), cos(x), tan(x), asin(x), acos(x), atan(x), atan2(y,x),
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random(x,y,z), normal(x,y,z), ceil(x), floor(x), round(x)
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random(x,y,z), normal(x,y,z), ceil(x), floor(x), round(x), ternary(x,y,z),
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ramp(x,y), stagger(x,y), logfreq(x,y,z), logfreq2(x,y,z),
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logfreq3(x,y,z), stride(x,y,z), stride2(x,y,z,a,b,c),
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vdisplace(x,y), swiggle(x,y,z), cwiggle(x,y,z)
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@ -518,37 +518,37 @@ functions, special functions, feature functions, atom values, atom
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vectors, custom atom properties, compute references, fix references, and references to other
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variables.
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+------------------------+------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+
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| Number | 0.2, 100, 1.0e20, -15.4, etc |
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+------------------------+------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+
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| Constant | PI, version, on, off, true, false, yes, no |
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+------------------------+------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+
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| Thermo keywords | vol, pe, ebond, etc |
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+------------------------+------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+
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| Math operators | (), -x, x+y, x-y, x\*y, x/y, x\^y, x%y, x == y, x != y, x < y, x <= y, x > y, x >= y, x && y, x \|\| y, x \|\^ y, !x |
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+------------------------+------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+
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| Math functions | sqrt(x), exp(x), ln(x), log(x), abs(x), sin(x), cos(x), tan(x), asin(x), acos(x), atan(x), atan2(y,x), random(x,y,z), normal(x,y,z), ceil(x), floor(x), round(x), ramp(x,y), stagger(x,y), logfreq(x,y,z), logfreq2(x,y,z), logfreq3(x,y,z), stride(x,y,z), stride2(x,y,z,a,b,c), vdisplace(x,y), swiggle(x,y,z), cwiggle(x,y,z) |
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+------------------------+------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+
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| Group functions | count(ID), mass(ID), charge(ID), xcm(ID,dim), vcm(ID,dim), fcm(ID,dim), bound(ID,dir), gyration(ID), ke(ID), angmom(ID,dim), torque(ID,dim), inertia(ID,dimdim), omega(ID,dim) |
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+------------------------+------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+
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| Region functions | count(ID,IDR), mass(ID,IDR), charge(ID,IDR), xcm(ID,dim,IDR), vcm(ID,dim,IDR), fcm(ID,dim,IDR), bound(ID,dir,IDR), gyration(ID,IDR), ke(ID,IDR), angmom(ID,dim,IDR), torque(ID,dim,IDR), inertia(ID,dimdim,IDR), omega(ID,dim,IDR) |
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+------------------------+------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+
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| Special functions | sum(x), min(x), max(x), ave(x), trap(x), slope(x), gmask(x), rmask(x), grmask(x,y), next(x), is_file(name), is_os(name), extract_setting(name), label2type(kind,label), is_typelabel(kind,label) |
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+------------------------+------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+
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| Feature functions | is_available(category,feature), is_active(category,feature), is_defined(category,id) |
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+------------------------+------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+
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| Atom values | id[i], mass[i], type[i], mol[i], radius[i], q[i], x[i], y[i], z[i], vx[i], vy[i], vz[i], fx[i], fy[i], fz[i] |
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+------------------------+------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+
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| Atom vectors | id, mass, type, mol, radius, q, x, y, z, vx, vy, vz, fx, fy, fz |
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+------------------------+------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+
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| Custom atom properties | i_name, d_name, i_name[i], d_name[i], i2_name[i], d2_name[i], i2_name[i][j], d_name[i][j] |
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+------------------------+------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+
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| Compute references | c_ID, c_ID[i], c_ID[i][j], C_ID, C_ID[i] |
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+------------------------+------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+
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| Fix references | f_ID, f_ID[i], f_ID[i][j], F_ID, F_ID[i] |
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+------------------------+------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+
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| Other variables | v_name, v_name[i] |
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+------------------------+------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+
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+------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+
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| Number | 0.2, 100, 1.0e20, -15.4, etc |
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+------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+
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| Constant | PI, version, on, off, true, false, yes, no |
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+------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+
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| Thermo keywords | vol, pe, ebond, etc |
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+------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+
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| Math operators | (), -x, x+y, x-y, x\*y, x/y, x\^y, x%y, x == y, x != y, x < y, x <= y, x > y, x >= y, x && y, x \|\| y, x \|\^ y, !x |
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+------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+
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| Math functions | sqrt(x), exp(x), ln(x), log(x), abs(x), sin(x), cos(x), tan(x), asin(x), acos(x), atan(x), atan2(y,x), random(x,y,z), normal(x,y,z), ceil(x), floor(x), round(x), ternary(x,y,z), ramp(x,y), stagger(x,y), logfreq(x,y,z), logfreq2(x,y,z), logfreq3(x,y,z), stride(x,y,z), stride2(x,y,z,a,b,c), vdisplace(x,y), swiggle(x,y,z), cwiggle(x,y,z) |
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+------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+
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| Group functions | count(ID), mass(ID), charge(ID), xcm(ID,dim), vcm(ID,dim), fcm(ID,dim), bound(ID,dir), gyration(ID), ke(ID), angmom(ID,dim), torque(ID,dim), inertia(ID,dimdim), omega(ID,dim) |
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+------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+
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| Region functions | count(ID,IDR), mass(ID,IDR), charge(ID,IDR), xcm(ID,dim,IDR), vcm(ID,dim,IDR), fcm(ID,dim,IDR), bound(ID,dir,IDR), gyration(ID,IDR), ke(ID,IDR), angmom(ID,dim,IDR), torque(ID,dim,IDR), inertia(ID,dimdim,IDR), omega(ID,dim,IDR) |
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+------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+
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| Special functions | sum(x), min(x), max(x), ave(x), trap(x), slope(x), gmask(x), rmask(x), grmask(x,y), next(x), is_file(name), is_os(name), extract_setting(name), label2type(kind,label), is_typelabel(kind,label) |
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+------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+
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| Feature functions | is_available(category,feature), is_active(category,feature), is_defined(category,id) |
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+------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+
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| Atom values | id[i], mass[i], type[i], mol[i], x[i], y[i], z[i], vx[i], vy[i], vz[i], fx[i], fy[i], fz[i], q[i] |
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+------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+
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| Atom vectors | id, mass, type, mol, x, y, z, vx, vy, vz, fx, fy, fz, q |
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+------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+
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| Custom atom properties | i_name, d_name, i_name[i], d_name[i], i2_name[i], d2_name[i], i2_name[i][j], d_name[i][j] |
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+------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+
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| Compute references | c_ID, c_ID[i], c_ID[i][j], C_ID, C_ID[i] |
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+------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+
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| Fix references | f_ID, f_ID[i], f_ID[i][j], F_ID, F_ID[i] |
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+------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+
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| Other variables | v_name, v_name[i] |
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+------------------------+---------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------------+
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Most of the formula elements produce a scalar value. Some produce a
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global or per-atom vector of values. Global vectors can be produced
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@ -706,6 +706,11 @@ library. Ceil() is the smallest integer not less than its argument.
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Floor() if the largest integer not greater than its argument. Round()
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is the nearest integer to its argument.
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The ternary(x,y,z) function is the equivalent of the ternary operator
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(? and :) in C or C++. It takes 3 arguments. The first argument is a
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conditional. The result of the function is y if x evaluates to true
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(non-zero). The result is z if x evaluates to false (zero).
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The ramp(x,y) function uses the current timestep to generate a value
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linearly interpolated between the specified x,y values over the course
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of a run, according to this formula:
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