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0001 \page ExamplePdb4dna Example pdb4dna
0002
0003 \author E. Delage, Y. Perrot, Q.T. Pham \n
0004 Laboratoire de Physique Corpusculaire de Clermont-Ferrand \n
0005 CNRS/IN2P2 - Clermont University, France
0006
0007 This example is provided by the Geant4-DNA collaboration.
0008
0009 These processes and models are further described at:
0010 http://geant4-dna.org
0011
0012 Any report or published results obtained using the Geant4-DNA software shall
0013 cite the following Geant4-DNA collaboration publications: \n
0014 Phys. Med. 31 (2015) 861-874 \n
0015 Med. Phys. 37 (2010) 4692-4708
0016
0017 ## A brief description
0018
0019 The PDB4DNA example simulates energy deposits in a target volume generated from a PDB file representing DNA geometry.
0020 Position of energy deposits are used to compute strand breaks in the DNA geometry.
0021 Geant4-DNA processes are used.
0022
0023 The example package contains:
0024 - source files (src, include, pdb4dna.cc)
0025 - README
0026 - .in, analysis.C and visualization macro files
0027 - 1ZBB.pdb (di nucleosome is loaded by default)
0028
0029 To run the example: see section 4 of this README \n
0030 To analyze output: see section 6 of this README
0031
0032 ## Set-up
0033
0034 The geometry is a 1000 angstrom side cube (World) made of galactic material.
0035 Before a computation, user loads a PDB file and generates a target volume (the bounding volume) of liquid water, which dimensions are extrapolated from PDB file atom 3D coordinates.
0036
0037 ## Some main features
0038
0039 ```
0040 | MESSENGER LIST |
0041 -----------------------------------------------------------------
0042 [1] Load a PDB file (The default atoms visualization is done by sphere that are parametrized with the van der Waals radius). \n
0043 CPK coloring. \n
0044 - Hydrogen(H) => white sphere,
0045 - Carbon(C) => gray sphere,
0046 - Oxygen(O) => red sphere,
0047 - Nitrogen(N) => dark blue sphere,
0048 - Sulfur(S) => yellow sphere,
0049 - Phosphorus(P) => orange sphere,
0050 - others/undefined => pink sphere. \n
0051 /PDB4DNA/det/loadPDB filename.pdb
0052 -----------------------------------------------------------------
0053 [2] Build only a bounding volume for computation and draw it : \n
0054 /PDB4DNA/det/buildBoundingV
0055 -----------------------------------------------------------------
0056 [3] Draw Atoms : /PDB4DNA/det/drawAtoms \n
0057 [4] Draw Nucleotids (sphere representing nucleotids) : /PDB4DNA/det/drawNucleotides \n
0058 [5] Draw Residues : /PDB4DNA/det/drawResidues \n
0059 - Base => blue sphere,Sugar => yellow sphere,Phosphate => red sphere. \n
0060 Spheres are linked by cylinders
0061
0062 [6] Draw Atoms with bounding volume : /PDB4DNA/det/drawAtomsWithBounding \n
0063 [7] Draw Nucleotides with bounding volume : /PDB4DNA/det/drawNucleotidesWithBounding \n
0064 [8] Draw Residues with bounding volume : /PDB4DNA/det/drawResiduesWithBounding \n
0065 -----------------------------------------------------------------
0066 [9] Set energy treshold to compute SSB : /PDB4DNA/event/setEnergyThres 8.22 eV (default value set to 8.22 eV) \n
0067 [10] Set distance treshlod to compute DSB : /PDB4DNA/event/setDistanceThres 10 (default value set to 10) \n
0068
0069 Notes: \n
0070 [1] is mandatory for visualization and simulation. \n
0071 [2] is needed for simulation. \n
0072 ```
0073
0074 ## How to run the example.
0075
0076 To get help, run:
0077
0078 > ./pdb4dna(.exe) -h
0079
0080 In interactive mode, run:
0081
0082 > ./pdb4dna(.exe) -gui
0083
0084 "1ZBB.pdb" is the default file and it should be placed into same directory as the executable.
0085 You can download it here: \n
0086 http://www.rcsb.org/pdb/download/downloadFile.do?fileFormat=pdb&compression=NO&structureId=1ZBB
0087
0088 In batch mode , run:
0089
0090 > ./pdb4dna(.exe) [-mac pdb4dna.in] [-mt numberofThreads] \n
0091
0092 To get visualization, make sure to uncomment the #/control/execute vis.mac line in the macro.
0093
0094 ## The physics
0095
0096 This example shows how to use the Geant4-DNA processes from constructor
0097
0098 Look at the PhysicsList class.
0099
0100 ## Simulation output
0101
0102 The output results consists in a pdb.root file, containing for each event: \n
0103 - the energy deposit in the bounding box (in electronVolt) \n
0104 - the number of single strand break (SSB) \n
0105 - the number of double strand break (DSB) \n
0106
0107 This file can be easily analyzed using for example the provided ROOT macro
0108 file analysis.C; to do so : \n
0109 * be sure to have ROOT installed on your machine \n
0110 * be sure to be in the example directory \n
0111 * launch ROOT by typing root \n
0112 * under your ROOT session, type in : .X analysis.C to execute the macro file \n
0113 * alternatively you can type directly under your session : root analysis.C \n
0114
0115 ## Contacts
0116
0117
0118 If you have any questions or wish to notify of updates and/or modification please contact: \n
0119
0120 E. Delage (geometry and visualization referee) at delage@clermont.in2p3.fr \n
0121 Y. Perrot (physics and simulation referee) at perrot@clermont.in2p3.fr
0122
0123
0124 ----> Acknowledgments :
0125
0126 Jean Orloff (LPC, Clermont-Ferrand, France) for 3D rotation implementation, \n
0127 Michel Maire (G4AI) for /extended/geometry/transforms example, \n
0128 Laurent Garnier (LAL, Orsay, France) for Qt visualisation.