Resmap file

Package ifc holds miscellaneous interfaces used by kustomize. Package konfig provides configuration methods and constants for the kustomize API, e. Package krusty is intended as the entry point package for those seeking to add kustomize ability to other programs. Package loader has a data loading interface and various implementations. Package resmap implements a map from ResId to Resource that tracks all resources in a kustomization. Package resource implements representations of k8s API resources.

Package types holds the definition of the kustomization struct and supporting structs. Jump to. Keyboard shortcuts. Package annotations contains a kio. Required Parameters. Optional Parameters. ResMap assumes that the density map being analyzed has not been filtered in any way, and that.

ResMap now provides some built-in pre-whitening tools. Values are in Angstrom and represent the local resolution assigned to each voxel. Process inputs to function. Check for voxel size really shouldn't ever happen.

Extract volume s from input MRC file s. Grab the volume size assumed to be a cube. Extract a cube from the middle of the density.

Create a 3D hamming window. Apply the hamming window to the middle cube. Calculate the Fourier spectrum and run the test. Calculate the ratio by which the volume should be down-sampled. Down-sample the volume using cubic splines. Calculate min res. Calculate max res. Update n in case downsampling was done above.

We assume the particle is at the center of the volume. Create spherical mask. Check to see if mask volume was provided. Compute mask separating the particle from background. Sometimes the ramping is too much, so we allow the user to adjust it. Only need to compute largest cube in background if in single volume mode. Calculate the largest box size that can be fit. Biggest cube that fits just inside the particle.

Biggest cube that fits both inside and oustide the particle. Extract a cube from inside the particle. This project provides an ab initio , template-based approach for directly calculating chemical shifts from molecular dynamics simulations. The calculated shifts are in no way empirically fit and are meant to represent the actual chemical environment induced in the simulation.

They can be used to compare simulations to experimental data and as indicator values for the local chemical environment of backbone atoms. The code has been updated to use Python3 and MDAnalysis 2. Unfortunately, due to MDAnalysis changes, the code is now approximately 2X slower. The old Python2 implementation 0. So, instead of Saving the Text File resmap.

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