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  • 17:25, 8 December 2015 (diff | hist) . . (+1,973). . N Plot 2d.m(Created page with "Contour plotting utility with non-linear adaptive contour spacing. The function is useful for NMR data where small cross-peaks must be adequa- tely contoured next to large dia...")
  • 17:17, 8 December 2015 (diff | hist) . . (+818). . N Plot 1d.m(Created page with "1D plotting utility. Uses the same parameters structure as 1D pulse sequences. Input syntax: plot_1d(spin_system,spectrum,parameters) Input parameters: pa...")
  • 17:17, 8 December 2015 (diff | hist) . . (+1,899). . Slice 2d.m
  • 17:09, 8 December 2015 (diff | hist) . . (+920). . N Zte.m(Created page with "Zero track elimination function. Inspects the first few steps in the system trajectory and drops the states that did not get populated to a user-specified tolerance. The defau...")
  • 17:06, 8 December 2015 (diff | hist) . . (+803). . N Stitch.m(Created page with "Stitching function for bidirectionally propagated 3D experiments. Syntax: fid=stitch(spin_system,L,rho_stack,coil_stack,mtp_oper,mtp_time,t1,t2,t3) Parameters: ...")
  • 17:06, 8 December 2015 (diff | hist) . . (+335). . N Svd shrink.m(Created page with "Generates a minimal set of vector-covector pairs for the parallel implementation of the time propagation algorithm described in http://dx.doi.org/10.1063/1.3679656 (Equation 9...")
  • 17:01, 8 December 2015 (diff | hist) . . (+655). . N Dfpt.m(Created page with "Graph partitioning module. Analyzes the system connectivity graph and creates a list of all connected subgraphs of up to the user-specified size by crawling the graph in all a...")
  • 17:00, 8 December 2015 (diff | hist) . . (+813). . N Path trace.m(Created page with "Liouvillian path tracing. Treats the user-supplied Liouvillian as the adjacency matrix of a graph, computes the weakly connect- ed subgraphs of that graph and returns a cell ...")
  • 16:59, 8 December 2015 (diff | hist) . . (+439). . N Sparse2csr.m(Created page with "Computes a partial Compressed Row Storage transformation for a given Matlab sparse matrix. Only returns the index arrays and ignores the values. Syntax: [r...")
  • 16:58, 8 December 2015 (diff | hist) . . (+387). . Scomponents.m
  • 16:55, 8 December 2015 (diff | hist) . . (+666). . Lmn2lin.m
  • 16:54, 8 December 2015 (diff | hist) . . (+664). . Lin2lmn.m
  • 16:53, 8 December 2015 (diff | hist) . . (+502). . N Lm2lin.m(Created page with "Converts L,M spin state specification to linear indexing specification. In the linear indexing convention, the states are listed in the order of inc reasing L rank, and, with...")
  • 16:53, 8 December 2015 (diff | hist) . . (+492). . Lin2lm.m
  • 16:52, 8 December 2015 (diff | hist) . . (+414). . N Sinkhole.m(Created page with "Designates specific states as "dark" -- any population reaching them would end up being summed up and stored in them forever in a frozen state. Syntax: L=abso...")
  • 16:49, 8 December 2015 (diff | hist) . . (+1,156). . Corrfun.m
  • 16:48, 8 December 2015 (diff | hist) . . (+326). . N Phan2fpl.m(Created page with "Projects a spatial intensity distribution into the Fokker-Planck space, using the spin state supplied. Syntax: rho=phan2fpl(phan,rho) Parameters: ...")
  • 16:46, 8 December 2015 (diff | hist) . . (+850). . N Interpmat.m(Created page with "Returns a matrix that acts on a stretched pseudocontact shift density cube and projects out the values of the PCS at the Cartesian coordinates given. Tricubic interpolation is...")
  • 16:45, 8 December 2015 (diff | hist) . . (+310). . N Fpl2rho.m(Created page with "Integrates over the spatial degrees of freedom and returns the average spin state vector across the sample. Syntax: rho=fpl2rho(rho,dims) Parameters: ...")
  • 16:37, 8 December 2015 (diff | hist) . . (+364). . Fpl2phan.m
  • 17:29, 2 November 2015 (diff | hist) . . (+481). . N Fdweights.m(Created page with "Calculates finite difference weights for numerical derivatives (including order 0, which amounts to interpolation). Syntax: w=fdweights(target_point,grid_points,max_...")
  • 17:29, 2 November 2015 (diff | hist) . . (+468). . N Fdvec.m(Created page with "Performs arbitrary-order finite-difference differentiation of a user-supplied row or column vector. Uses central finite-difference stencils inthe middle and sided stencils of ...")
  • 17:28, 2 November 2015 (diff | hist) . . (+657). . N Fdmat.m(Created page with "Returns arbitrary-order central finite-difference differentiation matrix (sparse) with unit spacing and sided finite-difference schemes of the same order at the edges. Syntax:...")
  • 17:23, 2 November 2015 (diff | hist) . . (+1,115). . N Fdlap.m(Created page with "Returns a finite-difference representation of the Laplacian for a 3D array with a user-specified finite difference stencil size. The re- sulting operator is a sparse matrix de...")
  • 17:21, 2 November 2015 (diff | hist) . . (+1,009). . N Fdkup.m(Created page with "Returns a finite difference representation of the Kuprov operator: K[rho]=-(1/3)*Trace(Hessian[rho]*chi) with the number of stencil points in the finite dif...")
  • 17:15, 2 November 2015 (diff | hist) . . (+593). . N Fdhess.m(Created page with "Returns the finite-difference Hessian of a 3D array using a finite difference scheme with a user-specified number of stencil points. The dimensions of the 3D array are assumed...")
  • 17:08, 2 November 2015 (diff | hist) . . (+301). . N Spher harmon.m(Created page with "Computes spherical harmonics. Syntax: Y=spher_harmon(l,m,theta,phi) Parameters: l - a vector of L quantum numbers m - a vecto...")
  • 17:04, 2 November 2015 (diff | hist) . . (+1,108). . N Sphten2mat.m(Created page with "Converts the nine components of the irreducible spherical tensor representation of an interaction tensor into the Cartesian representation with a 3x3 matrix. Spherical tenso...")
  • 17:03, 2 November 2015 (diff | hist) . . (+1,123). . N Mat2sphten.m(Created page with "Converts a 3x3 interaction matrix into the irreducible spherical tensor notation: one rank 0 component, three rank 1 components and five rank 2 components to the total of nine...")
  • 17:03, 2 November 2015 (diff | hist) . . (+1,344). . N Perm group.m(Created page with "Permutation group database. Returns basic information about permutation groups up to S6. Syntax: group=perm_group(group_name) The following group names are...")
  • 17:02, 2 November 2015 (diff | hist) . . (+307). . N Clebsch gordan.m(Created page with "Calculates Clebsch-Gordan coefficients. Syntax: cg=clebsch_gordan(L,M,L1,M1,L2,M2) If physically inadmissible indices are ...")
  • 17:00, 2 November 2015 (diff | hist) . . (+249). . N Quat2dcm.m(Created page with "Converts a quaternion rotation specification into a corresponding direction cosine matrix. Syntax: dcm=quat2anax(q) where q is a structure with fo...")
  • 16:59, 2 November 2015 (diff | hist) . . (+383). . N Quat2anax.m(Created page with "Converts a quaternion into angle-axis rotation parameters. Syntax: [rot_axis,rot_angle]=quat2anax(q) where q is a structure with four fields q.u, q.i, q.j, ...")
  • 16:57, 2 November 2015 (diff | hist) . . (+156). . N Mt2hz.m(Created page with "Converts hyperfine couplings from milliTesla to Hz (linear frequency). Syntax: hfc_hz=mt2hz(hfc_mt) Arrays of any dimension are supported.")
  • 16:53, 2 November 2015 (diff | hist) . . (+130). . N Hartree2joule.m(Created page with "Converts Hartree energy units into J/mol. Syntax: energy=hartree2joule(energy) Arrays of any dimension are supported.")
  • 16:52, 2 November 2015 (diff | hist) . . (+160). . N Gauss2mhz.m(Created page with "Converts hyperfine couplings from Gauss to MHz (linear frequency). Syntax: hfc_mhz=gauss2mhz(hfc_gauss) Arrays of any dimensions are supported.")
  • 16:51, 2 November 2015 (diff | hist) . . (+523). . N Frac2cart.m(Created page with "Converts fractional crystallographic coordinates to Cartesian coordinates. Syntax: [XYZ,va,vb,vc]=frac2cart(a,b,c,alpha,beta,gamma,ABC) Parameters: a,b,c ...")
  • 16:50, 2 November 2015 (diff | hist) . . (+460). . N Eeqq2nqi.m(Created page with "Converts the C_q and eta_q quadrupolar interaction specification convention into a 3x3 interaction matrix in Hz. Usage: Q=eeqq2nqi(C_q,eta_q,I,euler_angle...")
  • 16:43, 2 November 2015 (diff | hist) . . (+483). . N Xyz2dd.m(Created page with "Converts coordinate specification of the dipolar interaction into the dipolar interaction constant (angular frequency units) and three Euler angles in radians. Syntax: [...")
  • 16:42, 2 November 2015 (diff | hist) . . (+237). . N Dipolar.m(Created page with "Computes dipolar couplings in the presence or absence of periodic boundary conditions. This is an auxiliary function of Spinach kernel, direct calls are discouraged. Use [[xyz...")
  • 15:42, 2 November 2015 (diff | hist) . . (+222). . N Dihedral.m(Created page with "Computes the dihedral angle between vectors specified by the four sets of atomic coordinates. The angle is returned in degrees. The atoms are assumed to be bonded as A-B-C-D. ...")
  • 15:41, 2 November 2015 (diff | hist) . . (+280). . N Cgsppm2ang.m(Created page with "Converts magnetic susceptibility from the cgs-ppm (aka cm^3/mol) units quoted by quantum chemistry packages into Angstrom^3 units required by Spinach pseudocontact shift funct...")
  • 15:40, 2 November 2015 (diff | hist) . . (+308). . N Castep2nqi.m(Created page with "Converts CASTEP EFG tensor (it is printed in atomic units) to NQI 3x3 tensor in Hz that is required by Spinach. Syntax: nqi=castep2nqi(V,Q,I) Parameters...")
  • 13:11, 2 November 2015 (diff | hist) . . (+591). . N Wigner.m(Created page with "Computes Wigner matrices of user-specified ranks. Syntax: D=wigner(l,alp,bet,gam) where alp, bet and gam are Euler angles in radians. Rows and columns of t...")
  • 13:06, 2 November 2015 (diff | hist) . . (+392). . N Euler2dcm.m(Created page with "Converts Euler angles to a direction cosine matrix. Syntax: R=euler2dcm(alpha,beta,gamma) OR R=eul...")
  • 13:05, 2 November 2015 (diff | hist) . . (+528). . N Dcm2wigner.m(Created page with "Converts a directional cosine matrix into second-rank Wigner function matrix. Rows and columns of the resulting Wigner matrix are sorted by descending ranks, that is: ...")
  • 13:03, 2 November 2015 (diff | hist) . . (+259). . N Dcm2quat.m(Created page with "Converts a direction cosine matrix representation of a rotation into the unit quaternion representation. Syntax: q=dcm2quat(dcm) Output: a structu...")
  • 13:02, 2 November 2015 (diff | hist) . . (+601). . N Dcm2euler.m(Created page with "Converts DCM into Euler angles (Varshalovich B convention). Syntax: [alpha,beta,gamma]=dcm2euler(dcm) OR ...")
  • 13:01, 2 November 2015 (diff | hist) . . (+357). . Anax2dcm.m
  • 13:00, 2 November 2015 (diff | hist) . . (+389). . N Anax2quat.m(Created page with "Converts angle-axis rotation parameters into a quaternion. Syntax: q=anax2quat(rot_axis,rot_angle) Arguments: rot_axis - cartesian direction vector ...")

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