dataset

Use to manipulate data sets

dataset { legend <legend> <set> | makexy <Xset> <Yset> [name <name>] | cat <set0> <set1> ... [name <name>] [nooffset] | make2d <1D set> cols <ncols> rows <nrows> [name <name>] | remove <criterion> <select> <value> [and <value2>] [<set selection>] | [mode <mode>] [type <type>] <set arg1> [<set arg 2> ...] } <mode>: distance angle torsion pucker rms <type>: alpha beta gamma delta epsilon zeta pucker chi h1p c2p
phi psi pchi omega noe

Options for ’type noe’:
[bound <lower> bound <upper>] [rexp <expected>] [noe_strong] [noe_medium] [noe_weak]

legend <legend> <set> Set the legend for data set <set>.
[name <name>] New data set name for makexy/cat/make2d.
makexy <Xset> <Yset> Create a new data set (optionally named <name>) with X values from <Xset> and Y values from <Yset>.
cat <set0> <set1> … Concatenate two or more data sets into a new data set (optionally named <name>).
make2d <1D set> cols <ncols> rows <nrows> Convert 1D data set into row-major 2D data set with specified number of rows and columns.
remove <criterion> <select> <value> [and <value2>] [<set selection>] Remove data sets from <set selection> according to specified criterion and selection.
<criterion>: ’ifaverage’ ’ifsize’ ’ifmode’ ’iftype’
<select> : ’equal’ ’==’ ’notequal’ ’!=’ ’lessthan’ ’<’ ’greaterthan’ ’>’ ’between’ ’outside’
[mode <mode>] Set data set(s) mode to <mode>.
[type <type>] Set data set(s) type to ’type’, useful for e.g. analysis with statistics. Note this can also be done with ’type <type>’ for certain
commands (distance, dihedral, pucker etc). Note that not every <type> is compatible with a given <mode>.

Options for type noe only:
[bound <lower> bound <upper>] Lower and upper bounds for NOE (in Angstroms); must specify both.
[rexp <expected>] Expected value for NOE (in Angstroms); if not given ’(<lower> + <upper>)’ / 2.0 is used.
[noe_strong] Set lower and upper bounds to 1.8 and 2.9 Å respectively.
[noe_medium] Set lower and upper bounds to 2.9 and 3.5 Å respectively.
[noe_weak] Set lower and upper bounds to 3.5 and 5.0 Å respectively.

Either set the legend for a single data set, create a new set with X values from one set and Y values from another, concatenate 2 or more sets, make a 2D set from 1D set, remove sets according to a certain criterion, or change the mode/type for one or more data sets. Setting the mode/type can be useful for cases where the data set is being read in from a file; for example when reading in a dihedral data set the type can be set to ’dihedral’ so that various Analysis routines like statistics know to treat it as periodic. A brief description of possible modes and types follows: