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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4041 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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sjplimp
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@ -28,10 +28,11 @@
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<I>equal</I> or <I>atom</I> args = one formula containing numbers, thermo keywords, math operations, group functions, atom values and vectors, compute/fix/variable references
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numbers = 0.0, 100, -5.4, 2.8e-4, etc
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thermo keywords = vol, ke, press, etc from <A HREF = "thermo_style.html">thermo_style</A>
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math operations = (), -x, x+y, x-y, x*y, x/y, x^y,
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sqrt(x), exp(x), ln(x), log(x),
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sin(x), cos(x), tan(x), asin(x), acos(x), atan(x),
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ceil(x), floor(x), round(x)
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math operators = (), -x, x+y, x-y, x*y, x/y, x^y,
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x==y, x!=y, x<y, x<=y, x>y, x>=y
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math functions = sqrt(x), exp(x), ln(x), log(x),
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sin(x), cos(x), tan(x), asin(x), acos(x), atan(x),
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ceil(x), floor(x), round(x)
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group functions = count(group), mass(group), charge(group),
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xcm(group,dim), vcm(group,dim), fcm(group,dim),
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bound(group,xmin), gyration(group), ke(group)
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@ -239,13 +240,15 @@ valid (though strange) variable formula:
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<PRE>variable x equal "pe + c_MyTemp / vol^(1/3)"
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</PRE>
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<P>Specifically, an formula can contain numbers, thermo keywords, math
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operations, group functions, atom values, atom vectors, compute
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references, fix references, and references to other variables.
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operators, math functions, group functions, region functions, atom
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values, atom vectors, compute references, fix references, and
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references to other variables.
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</P>
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<DIV ALIGN=center><TABLE BORDER=1 >
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<TR><TD >Number</TD><TD > 0.2, 100, 1.0e20, -15.4, etc</TD></TR>
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<TR><TD >Thermo keywords</TD><TD > vol, pe, ebond, etc</TD></TR>
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<TR><TD >Math operations</TD><TD > (), -x, x+y, x-y, x*y, x/y, x^y, sqrt(x), exp(x), ln(x), log(x), sin(x), cos(x), tan(x), asin(x), acos(x), atan(x), ceil(x), floor(x), round(x)</TD></TR>
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<TR><TD >Math operators</TD><TD > (), -x, x+y, x-y, x*y, x/y, x^y, x==y, x!=y, x<y, x<=y, x>y, x>=y</TD></TR>
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<TR><TD >Math functions</TD><TD > sqrt(x), exp(x), ln(x), log(x), sin(x), cos(x), tan(x), asin(x), acos(x), atan(x), ceil(x), floor(x), round(x)</TD></TR>
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<TR><TD >Group functions</TD><TD > count(ID), mass(ID), charge(ID), xcm(ID,dim), vcm(ID,dim), fcm(ID,dim), bound(ID,dir), gyration(ID), ke(ID)</TD></TR>
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<TR><TD >Region functions</TD><TD > 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)</TD></TR>
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<TR><TD >Atom values</TD><TD > mass[i], type[i], x[i], y[i], z[i], vx[i], vy[i], vz[i], fx[i], fy[i], fz[i]</TD></TR>
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@ -280,19 +283,34 @@ evaluated directly in an input script (not during a run), then the
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values accessed by the thermo keyword must be current. See the
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discussion below about "Variable Accuracy".
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</P>
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<P>Math operations are written in the usual way, where the "x" and "y" in
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<P>Math operators are written in the usual way, where the "x" and "y" in
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the examples above can be another section of the formula. Operators
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are evaluated left to right and have the usual precedence: unary minus
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before exponentiation ("^"), exponentiation before multiplication and
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division, and multiplication and division before addition and
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subtraction. Parenthesis can be used to group one or more portions of
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a formula and enforce a desired order of operations. Additional math
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operations can be specified as keywords followed by a parenthesized
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argument, e.g. sqrt(v_ke). Note that ln() is the natural log; log()
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is the base 10 log. The ceil(), floor(), and round() operations are
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those in the C math library. Ceil() is the smallest integer not less
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than its argument. Floor() if the largest integer not greater than
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its argument. Round() is the nearest integer to its argument.
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are evaluated left to right and have the usual C-style precedence:
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unary minus before exponentiation ("^"); exponentiation before
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multiplication and division; multiplication and division before
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addition and subtraction; addition and subtraction before the 4
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relational operators "<", "<=", ">", and ">="; and those 4 relational
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operators before the remaining two relational operators "==" and "!=".
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Parenthesis can be used to group one or more portions of a formula and
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enforce a different order of evaluation than that invoked by the the
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default precedence.
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</P>
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<P>The 6 relational operators return either a 1.0 or 0.0 depending on
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whether the relationship between x and y is true or false. For
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example the expression x<10.0 in an atom-style variable formula will
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return 1.0 for all atoms whose x-coordinate is less than 10.0, and 0.0
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for the others. This can be used as a masking or selection operation
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in a formula. For example, the number of such atoms could be
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calculated by taking the returned per-atom vector of ones and zeroes
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and passing it to the <A HREF = "compute_reduce.html">compute reduce</A> command.
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</P>
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<P>Math functions can be specified as keywords followed by a
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parenthesized argument, e.g. sqrt(v_ke). Note that ln() is the
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natural log; log() is the base 10 log. The ceil(), floor(), and
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round() operations are those in the C math library. Ceil() is the
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smallest integer not less than its argument. Floor() if the largest
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integer not greater than its argument. Round() is the nearest integer
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to its argument.
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</P>
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<P>Group functions take one or two arguments in a specific format. The
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first argument is the group-ID. The <I>dim</I> argument, if it exists, is
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@ -23,10 +23,11 @@ style = {delete} or {index} or {loop} or {world} or {universe} or {uloop} or {eq
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{equal} or {atom} args = one formula containing numbers, thermo keywords, math operations, group functions, atom values and vectors, compute/fix/variable references
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numbers = 0.0, 100, -5.4, 2.8e-4, etc
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thermo keywords = vol, ke, press, etc from "thermo_style"_thermo_style.html
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math operations = (), -x, x+y, x-y, x*y, x/y, x^y,
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sqrt(x), exp(x), ln(x), log(x),
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sin(x), cos(x), tan(x), asin(x), acos(x), atan(x),
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ceil(x), floor(x), round(x)
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math operators = (), -x, x+y, x-y, x*y, x/y, x^y,
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x==y, x!=y, x<y, x<=y, x>y, x>=y
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math functions = sqrt(x), exp(x), ln(x), log(x),
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sin(x), cos(x), tan(x), asin(x), acos(x), atan(x),
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ceil(x), floor(x), round(x)
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group functions = count(group), mass(group), charge(group),
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xcm(group,dim), vcm(group,dim), fcm(group,dim),
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bound(group,xmin), gyration(group), ke(group)
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@ -233,12 +234,14 @@ valid (though strange) variable formula:
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variable x equal "pe + c_MyTemp / vol^(1/3)" :pre
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Specifically, an formula can contain numbers, thermo keywords, math
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operations, group functions, atom values, atom vectors, compute
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references, fix references, and references to other variables.
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operators, math functions, group functions, region functions, atom
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values, atom vectors, compute references, fix references, and
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references to other variables.
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Number: 0.2, 100, 1.0e20, -15.4, etc
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Thermo keywords: vol, pe, ebond, etc
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Math operations: (), -x, x+y, x-y, x*y, x/y, x^y, sqrt(x), exp(x), ln(x), log(x), sin(x), cos(x), tan(x), asin(x), acos(x), atan(x), ceil(x), floor(x), round(x)
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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
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Math functions: sqrt(x), exp(x), ln(x), log(x), sin(x), cos(x), tan(x), asin(x), acos(x), atan(x), ceil(x), floor(x), round(x)
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Group functions: count(ID), mass(ID), charge(ID), xcm(ID,dim), \
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vcm(ID,dim), fcm(ID,dim), bound(ID,dir), gyration(ID), ke(ID)
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Region functions: count(ID,IDR), mass(ID,IDR), charge(ID,IDR), xcm(ID,dim,IDR), \
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@ -275,19 +278,34 @@ evaluated directly in an input script (not during a run), then the
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values accessed by the thermo keyword must be current. See the
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discussion below about "Variable Accuracy".
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Math operations are written in the usual way, where the "x" and "y" in
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Math operators are written in the usual way, where the "x" and "y" in
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the examples above can be another section of the formula. Operators
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are evaluated left to right and have the usual precedence: unary minus
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before exponentiation ("^"), exponentiation before multiplication and
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division, and multiplication and division before addition and
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subtraction. Parenthesis can be used to group one or more portions of
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a formula and enforce a desired order of operations. Additional math
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operations can be specified as keywords followed by a parenthesized
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argument, e.g. sqrt(v_ke). Note that ln() is the natural log; log()
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is the base 10 log. The ceil(), floor(), and round() operations are
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those in the C math library. Ceil() is the smallest integer not less
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than its argument. Floor() if the largest integer not greater than
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its argument. Round() is the nearest integer to its argument.
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are evaluated left to right and have the usual C-style precedence:
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unary minus before exponentiation ("^"); exponentiation before
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multiplication and division; multiplication and division before
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addition and subtraction; addition and subtraction before the 4
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relational operators "<", "<=", ">", and ">="; and those 4 relational
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operators before the remaining two relational operators "==" and "!=".
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Parenthesis can be used to group one or more portions of a formula and
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enforce a different order of evaluation than that invoked by the the
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default precedence.
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The 6 relational operators return either a 1.0 or 0.0 depending on
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whether the relationship between x and y is true or false. For
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example the expression x<10.0 in an atom-style variable formula will
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return 1.0 for all atoms whose x-coordinate is less than 10.0, and 0.0
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for the others. This can be used as a masking or selection operation
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in a formula. For example, the number of such atoms could be
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calculated by taking the returned per-atom vector of ones and zeroes
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and passing it to the "compute reduce"_compute_reduce.html command.
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Math functions can be specified as keywords followed by a
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parenthesized argument, e.g. sqrt(v_ke). Note that ln() is the
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natural log; log() is the base 10 log. The ceil(), floor(), and
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round() operations are those in the C math library. Ceil() is the
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smallest integer not less than its argument. Floor() if the largest
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integer not greater than its argument. Round() is the nearest integer
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to its argument.
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Group functions take one or two arguments in a specific format. The
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first argument is the group-ID. The {dim} argument, if it exists, is
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