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trprcll authored Aug 22, 2024
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Expand Up @@ -23,7 +23,8 @@ rundemo.csh all
browse the demos to view functionality
  1RUG: Generate archival cif for icosahedral virus crystal structure.
  1IFD:   Generate archival cif for helical virus fiber diffraction structure.
  1EI7:   Generate archival cif for D17 symmetry particle.  1CGM:  Generate matrix representation for ~900 A length helical TMV-like virus.
  1EI7:   Generate archival cif for D17 symmetry particle. 
1CGM:  Generate matrix representation for ~900 A length helical TMV-like virus.
  1M4X:  Generate matrix representations for complex virus particle sub-assemblies.
  IMPORT:  Generate BIOMT, CIF from typical author-uploaded example input files using importmats.
Additional icosahedral virus examples: 2XD8 (EM), 2W0C, 2VF9, 3N7X (X-ray). 
Expand All @@ -40,10 +41,10 @@ PROGRAM DOCUMENTATION:
* [autoscripts](#autoscripts)
* [frac2orth](#frac2orth)
* [movecoords](#movecoords)
* [multiplymats](#multplymats)
* [multiplymats](#multiplymats)

* [Virus Processing Tutorial](virusproc-tutorial.md)

[Virus Processing Tutorial](virusproc-tutorial.md)

- - -

Expand All @@ -59,9 +60,9 @@ FINDFRAME is an extension of the [PDB2VIPER](http://viperdb.scripps.edu/pdb2vipe
### Use

on the command line:
\>findframe infile.pdb/cif

```
findframe infile.pdb (or infile.cif)
```
The input file is expected to have all needed transformation matrices to build the icosahedral or other point group particle AND coordinates for the asymmetric unit .  PDB matrices can be given either as REMARK 350 BIOMT or MTRIX records; in cif the matrices are given in \_pdbx\_struct\_oper\_list and must have type of "general operation", "point symmetry operation" or "helical symmetry operation".  One of the transformation matrices must be the identity element. Optional: a second file can be provided with BIOMT records; in this case the matrices in the 2nd file override any present in the first file.


Expand Down Expand Up @@ -100,9 +101,9 @@ Generates sets of transformations corresponding to point or helical symmetry pro
### Use

Commonly used after findframe, e.g.:

```
pointmats findframe.cif

```
will generate point or helical matrix set with standard order in the same frame as the matrices analysed by findframe.


Expand All @@ -122,9 +123,9 @@ The set of point symmetry operations corresponding to a crystal asymmetric unit
### Use

Crystal frame transformations are optional (e.g., for EM structures):

\>makeassembly uc\_symtry\_scale\_.cif symm\_transforms.cif

```
makeassembly uc_symtry_scale_.cif symm_transforms.cif
```
### Algorithm

1. For each independent particle position n defined by Xn, the full standard set of matrices for the point symmetry given in 2ptmat , \*\*to be applied to coordinates transformed by X0\*\*,  are calculated as \[Xn\]\[2ptmat^-1\]\[StdMats\]\[2ptmat\]\[X0^-1\].
Expand All @@ -143,9 +144,10 @@ General info about the calculation for each independent particle is provided in

### importmats:

call with
\>importmats matfile

call with
```
importmats matfile
```
Reads in and automatically detects a wide variety of  matrix record formats including BIOMT, MTRIX, ncs.def.
Outputs file with BIOMT records named "importmats.biomt" and file with CIF \_pdbx\_struct\_assembly\_oper records named "importmats.cif"
Use importmats to prepare author.biomt file for runpt.csh
Expand All @@ -168,18 +170,20 @@ RCSBvirusimages-split.csh  file1.pdb file2.pdb file3.pdb ... (combined images f

### frac2orth:  

call with
\>frac2orth

call with
```
frac2orth
```
Interactively requests 6 parameters of unit cell and a position in fractional coordinates, outputs orthogonalization matrix, fractionalization matrix, and corresponding Cartesian coordinates of input position.  Useful if the translation part of a skew matrix is provided in fractional coordinates.

- - -

### movecoords: 

call with
\>movecoords file1.pdb file2.matrix

call with
```
movecoords file1.pdb file2.matrix
```
reads in pdb file and 4x4 matrix file, writes out "new.pdb" file that is identical to input file except with x,y,z coordinates tranformed by the 4x4 matrix.

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Expand All @@ -192,9 +196,10 @@ examples:
"(1-2)(3,5,7-9)"  creates the set of matrices 1\*3, 1\*5, 1\*7, 1\*8, 1\*9, 2\*3, 2\*5, 2\*7, 2\*8, 2\*9
"(1)(2,(2)(2),(2)(2)(2))" creates the set of matrices 1\*2, 1\*2\*2, 1\*2\*2\*2

call with
\>multiplymats <pointmats or assembly cif> <matrix multiplication string in double quotes>

call with
```
multiplymats <pointmats or assembly cif> <matrix multiplication string in double quotes>
```
example (1m4x):
multiplymats 1m4x.cif "(1-60)(61-88)"
number of matrices read: 89
Expand Down

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