ANSIG v3.3: Spectrum AL intrinsics

Spectrum AL intrinsics

Area
Set_area
Tolerance
Set_tolerance
Spectra
Dimensionality
Expnucleus
Experiment
Solvent
Temperature

Solution_pH
Mixing_time
Noise_level
Set_noise_level
Contour_levels
Set_contour_levels
Set_contour_file
Equivalent

Matrix
Point
Ppm
Matrix_integral
Matrix_trace
Matrix_centroid
Linewidth
Set_linewidth

NOE_include
Assignments_include
Associated
Permutation
Alias
Unalias
Scale
Set_scale

Area (real inout r1, inout r2; dimension di): Get current spectrum area in the given dimension, using 1H ppm units.
Area (real inout r1, inout r2; dimension di; expnucleus en): Get current spectrum area in the given dimension in the given ppm units.
Set_area (real r1, r2; dimension di): Set the current spectrum area in the given dimension, using 1H ppm units.
Set_area (real r1, r2; dimension di; expnucleus en): Set the current spectrum area in the given dimension in the given ppm units.
Tolerance (expnucleus en) result real: Get the tolerance value for the given expnucleus.
Set_tolerance (real r; expnucleus en): Set the tolerance value for the given expnucleus.
Spectra () result spectrum list: Return a list of all spectra.
Dimensionality (spectrum sp) result integer: Return number of dimensions in given spectrum.
Expnucleus (spectrum sp; dimension di) result expnucleus: Return the expnucleus for the spectrum in the given dimension.
Experiment (string inout s; dimension inout di1, inout di2; spectrum sp; integer i): Give experiment type and dimensions for spectrum and order number of experiment. If none defined for the number given, then return 'none' as experiment type.
Solvent (spectrum sp) result string: Return solvent for spectrum. If none defined return blank string.
Temperature (spectrum sp) result real: Return temperature for spectrum. If none defined return -1.0e10.
Solution_pH (spectrum sp) result real: Return pH for spectrum. If none defined return -1.0e10.
Mixing_time (spectrum sp; dimension di1, di2) result real: Return mixing time for spectrum in experiment between the given dimensions. If none defined return -1.0.
Noise_level (spectrum sp) result real: Return noise level for the given spectrum. If none defined return 0.0.
Set_noise_level (spectrum sp; real r): Set the noise level for the given spectrum.
Contour_levels (spectrum sp) result real list: Return a list of the contour levels for the given spectrum. If none defined, then return an empty list.
Set_contour_levels (spectrum sp; real list rl): Set the contour levels for the given spectrum using the given list of real values.
Set_contour_file (spectrum sp; logical b): If the logical value b is true, then activate the contour files, and deactivate contour computation directly from the matrix using the contour levels. Otherwise deactivate the contour files, and activate contour computation.
Equivalent (spectrum sp1, sp2) result logical: Return true if the spectra are in the same equivalence class.
Equivalent (spectrum sp) result spectrum list: Return a list of all spectra that are in the same equivalence class as the given spectrum.
Matrix (real inout r1, inout r2; integer inout i1, inout i2; spectrum sp; dimension di): Return info about the matrix for the given spectrum in the given dimension. The r1 value is the expnucleus frequency in MHz. The r2 value is the spectral width in Hz. The i1 value is the number of data points (0 if the matrix is undefined for the spectrum). The value i2 is 1 if the matrix is aliased in the dimension, -1 if it is folded, and 0 otherwise.
Point (real r; spectrum sp; dimension di) result real: Return the matrix point number for the given ppm value in the given dimension of the spectrum. The matrix for the spectrum must be defined. No account is taken of aliasing.
Ppm (real r; spectrum sp; dimension di) result real: Return the ppm value for the given matrix point number in the given dimension of the spectrum. The matrix for the spectrum must be defined. No account is taken of aliasing.
Matrix_integral (spectrum sp; integer list il1, il2) result real: Return the sum of the data point values in the matrix within the box given by the matrix point numbers. The lists il1 and il2 are the (inclusive) low and high data point numbers for each dimension.
Matrix_trace (spectrum sp; integer i1, i2; dimension di; integer list il) result real list: Return a list of real values containing the trace out of the matrix for the given spectrum. The integers i1 and i2 are the low and high data point numbers of the trace for the given dimension di. The values in the integer list il are the data point numbers for the constant dimensions of the trace in the matrix.
Matrix_centroid (spectrum sp; integer list il1, il2) result real list: Return the center-of-gravity point for the spectrum matrix volume given in data point numbers, where the list il1 is the low, and il2 is the high data point number for each dimension of the spectrum. The resulting list of real values is in data point numbers.
Linewidth (spectrum sp; dimension di) result real: Return the linewidth defined for the given spectrum in the given dimension.
Set_linewidth (spectrum sp; dimension di; real r): Set the linewidth for the given spectrum in the given dimension.
NOE_include (spectrum sp; logical b): If the logical value b is true, then use the crosspeaks in the given spectrum for the NOE list compilation.
NOE_include (spectrum sp) result logical: Return whether the given spectrum is used in the NOE list compilation. See also NOE intrinsics.
Assignments_include (spectrum sp; logical b): If the logical value b is true, then use the crosspeaks in the given spectrum in assignments list compilation. See also assignment intrinsics.
Assignments_include (spectrum sp) result logical: Return whether the given spectrum is used in the assignments list compilation.
Associated (spectrum sp1; dimension di1; spectrum sp2; dimension di2) result logical: Return true if the dimension di1 of spectrum sp1 is associated with dimension di2 of spectrum sp2.
Permutation (dimension list dil; integer i; spectrum sp): Given the permutation number for a spectrum, return a list of dimensions, the order of which gives the symmetry permutation of dimensions for a spectrum.
Alias (spectrum sp; dimension di) result integer: Return 1 if the spectrum matrix is aliased in the given dimension, -1 if it is folded, and 0 otherwise.
Alias (real r; spectrum sp; dimension di) result real: Return the coordinate after aliasing or folding it into the matrix of the given spectrum in the given dimension.
Alias (real inout r; integer inout i; spectrum sp; dimension di): Alias or fold the coordinate given in r into the matrix of the given spectrum in the given dimension. The integer i contains the number of times and direction to unalias/unfold to get back the original r.
Unalias (real r; integer i; spectrum sp; dimension di) result real: Return the unaliased or unfolded coordinate for the matrix of the given spectrum in the given dimension, given the number and direction in the integer i. If the spectrum matrix is not aliased/folded in the given dimension, then the same value r is returned.
Scale (spectrum sp) result real: Return the scale factor for the spectrum.
Set_scale (spectrum sp; real r): Set the scale factor for the spectrum.

Per Kraulis 18 Apr 1996.