typedef struct { int citation_id; char name[80], version[80], date[80], type[80], contact_author[80]; char contact_author_email[80],location[80],classification[200]; char language[80],description[200]; }SOFTWARE; typedef struct { int id; const char *title, *year, *journal_volume; const char *page_first, *page_last, *journal_abbrev, *details; }CITATION; typedef struct { int citation_id, ordinal ,ncite; const char *name; }CITATION_AUTHOR; typedef struct { SOFTWARE software; CITATION citation; int authors; CITATION_AUTHOR citation_author[20]; }SOFTWARE_INF; SOFTWARE_INF software_all[40] = { { // cns=0 { //SOFTWARE 1, "CNS", "?", "?", "package", //id, name, *version, *date, *type, "Axel T. Brunger", "axel.brunger@yale.edu", //author,email "http://cns.csb.yale.edu/v1.1/", //location "?", "Fortran_77", //classification, language "A complete package for Xray and NMR system" //description }, {//CITATION 1, "Crystallography & NMR System", //id, title, "1998", "54", "905", "921", //*year, *journal_volume,page_first, *page_last "ACTA CRYSTALLOGR.,SECT.D", //journal_abbrev "Acta Cryst. D 54, 905-921" //details }, 14, //authors {//SOFTWARE_INF {1, 1, 14, "Brunger, A.T."}, //citation_id, ordinal ,ncite,name {1, 1, 14, "Adams, P.D."}, {1, 1, 14, "Clore, G.M."}, {1, 1, 14, "Delano, W.L."}, {1, 1, 14, "Gros, P."}, {1, 1, 14, "Grosse-Kunstleve, R."}, {1, 1, 14, "Jiang, J.-S."}, {1, 1, 14, "Kuszewski, J."}, {1, 1, 14, "Nilges, M."}, {1, 1, 14, "Pannu, N.S."}, {1, 1, 14, "Read, R.J."}, {1, 1, 14, "Rice, L.M."}, {1, 1, 14, "Simonson, T."}, {1, 1, 14, "Warren, G."} } }, // mlphare=1 { { 1, "mlphare", "?", "?", "program", "Z.Otwinowski or E.Dodson", "ccp4@dl.ac.uk, ccp4@yorvic.york.ac.uk", "http://www.ccp4.ac.uk/main.html", "phasing", "Fortran_77", "maximum likelihood heavy atom refinement & phase calculation" }, { 1, "?", "1991", "? ", "? ", "? ", "Daresbury Study Weekend proceedings", "Daresbury Study Weekend proceedings" }, 1, { {1, 1, 1, "Otwinowski, Z."} } }, // solve=2 { { 1, "SOLVE", "?", "?", "program", "Tom Terwilliger", "terwilliger@LANL.gov", "http://www.solve.lanl.gov/", "?", "?", "Heavy atom location, phase calculation &refinement" }, { 1, "Automated MAD and MIR structure solution", "1999", "55 ", "849 ", "886 ", "ACTA CRYSTALLOGR.,SECT.D", "Acta Crystallographica D55, 849-86" }, 2, { {1, 1, 2, "Terwilliger, T.C "}, {1, 1, 2, "Berendzen, J."} } }, // sharp=3 { { 1, "SHARP", "?", "?", "program", "de La Fortelle", "sharp-develop@globalphasing.com", "http://babinet.globalphasing.com/sharp/", "phasing", "?", "Heavy atom location, phase calculation &refinement" }, { 1, "Maximum-Likelihood Heavy-Atom Refinement for MIR & MAD", "1997", "276 ", "472 ", "494 ", "Methods in Enzymology ", "Methods in Enzymology 276 472-494 " }, 2, { {1, 1, 2, "de La Fortelle "}, {1, 1, 2, "Bricogne, G."} } }, // shelx=4 { { 1, "SHELX", "?", "?", "package", "George Sheldrick ", "gsheldr@shelx.uni-ac.gwdg.de", "http://shelx.uni-ac.gwdg.de/SHELX/", "?", "Fortran", "A complete package for Xray structure determination" }, { 1, "shelx-97", "1997", "? ", "? ", " ? ", "? ", "?" }, 1, { {1, 1, 1, "Sheldrick, G."} } }, // SnB=5 { { 1, "SnB", "?", "?", "program", "Weeks, C.M", "sunya@buffalo", "http://www.hwi.buffalo.edu:80/SnB/ ", "phasing", "?", "Heavy atom location, phase calculation" }, { 1, "The design and implementation of SnB v2.0", "1999", "32 ", "120 ", "124 ", "J. Appl. Cryst. ", "J. Appl. Cryst.32, 120-124 " }, 2, { {1, 1, 2, "Weeks, C.M. "}, {1, 1, 2, "Miller, R. "} } }, // BnP=6 { { 1, "BnP", "?", "?", "package", "Weeks, C.M", " bnp-help@hwi.buffalo.edu", "http://www.hwi.buffalo.edu/BnP/", "phasing", "Java & Fortran", "Heavy atom location, phase calculation &refinement" }, { 1, "Towards automated protein structure determination: BnP, the SnB-PHASES Interface", "2002", "217 ", "686 ", "693 ", "Z. Kristallogr. ", "Z. Kristallogr. 217, 686-693 " }, 9, { {1, 1, 9, "Weeks, C.M. "}, {1, 1, 9, "Blessing, R.H. "}, {1, 1, 9, "Miller, R. "}, {1, 1, 9, "Mungee, S. "}, {1, 1, 9, "Innus, M. "}, {1, 1, 9, "Potter, S.A."}, {1, 1, 9, "Rappleye, A. "}, {1, 1, 9, "Xu, H. "}, {1, 1, 9, "Furey, W. "} } }, // dm=7 { { 1, "DM", "?", "?", "program ", "K. Cowtan", "ccp4@dl.ac.uk", "http://www.ccp4.ac.uk/main.html", "density modification", "fortran", "density modification, phase extension, Non-crystallographic symmetry averaging" }, { 1, "CCP4 package", "1994", " 31", "34 ", " 38", "Joint CCP4 and ESF-EACBM Newsletter on Protein Crystallography ", "Joint CCP4 and ESF-EACBM Newsletter on Protein Crystallography,31, p34-38" }, 1, { {1, 1, 1, "Cowtan, K."} } }, // resolve=8 { { 1, "RESOLVE", "?", "?", "program", "Terwilliger, T. C", "terwilliger@LANL.gov", "http://www.solve.lanl.gov/", "phasing", "?", "density modification with biased model phases, model building" }, { 1, "Maximum likelihood density modification", "2000", " 56", "965 ", " 972", "ACTA CRYSTALLOGR.,SECT.D", "ACTA CRYSTALLOGR. D56, 965-972. " }, 1, { {1, 1, 1, "Terwilliger, T. C. "} } }, // Solomon = 9 { { 1, "Solomon", "?", "?", "program ", "Abrahams J. P.", "ccp4@dl.ac.uk", "http://www.ccp4.ac.uk/main.html", "density modification", "fortran", "density modification by averaging, solvent flipping and protein truncation" }, { 1, "?", "1996", "52 ", "30 ", "42 ", "ACTA CRYSTALLOGR.,SECT.D", "Acta Cryst. D52, 30-42 " }, 2, { {1, 1, 2, "Abrahams J. P."}, {1, 1, 2, "Leslie A. G. W."} } }, // REFMAC5=10 { { 1, "REFMAC5", "?", "?", "program ", "Murshudov, G.N.", "ccp4@dl.ac.uk", "http://www.ccp4.ac.uk/main.html", "refinement", "fortran", "Protein refinement by the Maximum-Likelihood Method, with TLS option" }, { 1, "Refinement of Macromolecular Structures by the Maximum-Likelihood Method", "1997", "53 ", "240 ", " 255", "ACTA CRYSTALLOGR.,SECT.D", " Acta Cryst. D53, 240-255" }, 3, { {1, 1, 3, "Murshudov, G.N."}, {1, 1, 3, "Vagin, A.A."}, {1, 1, 3, "Dodson, E.J."} } }, // tnt=11 { { 1, "TNT", "?", "?", "package", "Tronrud, D, E.", "?", "http://www.uoxray.uoregon.edu/tnt/welcome.html", "refinement", "?", "Structure refinement, optimizing a model to X-ray diffraction data" }, { 1, "The TNT Refinement Package", "1997", "277 ", "306 ", " 318", "Methods Enzymol ", " Methods Enzymol. 277, 306-318" }, 1, { {1, 1, 1, "Tronrud, D, E. "} } }, // Warp=12 { { 1, "ARP/wARP", "?", "?", "program", "Victor S. Lamzin", "?", "http://www.embl-hamburg.de/ARP/", "?", "?", "Automatic construction and refinement of macromolecular models" }, { 1, "Automated refinement for protein crystallography", "1997", "277 ", "269 ", "305 ", "Methods Enzymol. ", "Methods Enzymol. 277, 269-305 , by Carter, C. & Sweet, B. eds." }, 2, { {1, 1, 2, "Lamzin, V.S. "}, {1, 1, 2, "Wilson, K.S. "} } }, // restrain=13 { { 1, "RESTRAIN", "?", "?", "program ", "Ian Tickle", "tickle@mail.cryst.bbk.ac.uk", "http://www.ccp4.ac.uk/main.html", "refinement", "fortran", "refinement program including restraints, rigid body refinement, NCS, TLS etc." }, { 1, "The CCP4 Suite: Programs for Protein Crystallography", "1994", "50 ", "760 ", "763 ", "ACTA CRYSTALLOGR.,SECT.D", "Acta Cryst. D50, 760-763 " }, 1, { {1, 1, 1, "? "} } }, // amore=14 { { 1, "AMORE", "?", "?", "program ", "Jorge Navaza", "ccp4@dl.ac.uk", "http://www.ccp4.ac.uk/main.html", "molecular replacement", "fortran", "state-of-the-art molecular replacement package" }, { 1, "AMoRe: an Automated Package for Molecular Replacement", "1994", "50 ", "157 ", " 163", "ACTA CRYSTALLOGR.,SECT.A", "Acta Cryst. A50, 157-163 " }, 1, { {1, 1, 1, "Navaza, J."} } }, // epmr=15 { { 1, "EPMR", "?", "?", "program", "Charles R", "crk@agouron.com", "http://www.msg.ucsf.edu/local/programs/epmr/epmr.html", "molecular replacement", "?", "Unix command line for molecular replacement" }, { 1, "Rapid automated molecular replacement by evolutionary search", "1999", "55 ", " 484", " 491", "ACTA CRYSTALLOGR.,SECT.D", "Acta Crystallographica, D55, 484-491 " }, 3, { {1, 1, 3, "Kissinger, C.R. "}, {1, 1, 3, "Gehlhaar, D.K. "}, {1, 1, 3, "Fogel, D. B. "} } }, // MOLREP=16 { { 1, "MOLREP", "?", "?", "program", "A. Vagin", "alexei@ysbl.york.ac.uk ", "http://www.ccp4.ac.uk/dist/html/molrep.html", "molecular replacement", "fortran", "automated program for molecular replacement" }, { 1, "MOLREP: an automated program for molecular replacement", "1997", "1022", "1025", "30", "J. Appl. Cryst.", "J. Appl. Cryst. (1997) 30, 1022-1025." }, 2, { {1, 1, 2, "Vagin, A. "}, {1, 1, 2, "Teplyakov, A. "} } }, // HKL = 17 { { 1, "HKL", "?", "?", "package", "Zbyszek Otwinowski", " zbyszek@mix.swmed.edu ", "http://www.lnls.br/infra/linhasluz/denzo-hkl.htm", "data processing", "?", "scale and analyze monochromatic X-ray diffraction oscillation data" }, { 1, "Processing of X-ray Diffraction Data Collected in Oscillation Mode", "1997", "276 ", "307 ", "326 ", "Methods in Enzymology ", "? " }, 4, { {1, 1, 4, "Vagin, A. "}, {1, 1, 4, "Teplyakov, A. "}, {1, 1, 4, "Otwinowski, Z."}, {1, 1, 4, "Minor, W."} } }, // scala=18 { { 1, "SCALA", "?", "?", "program", "Phil Evans", "pre@mrc-lmb.cam.ac.uk", "http://www.ccp4.ac.uk/dist/html/INDEX.html", "scale reflection data", "Fortran", "scale and merge multiple reflections into an average intensity" }, { 1, "The scala program", "1997", "33 ", "22 ", "24 ", "Joint CCP4 and ESF-EACBM Newsletter ", "? " }, 1, { {1, 1, 1, "Evans, P.R. "} } }, // D*trek = 19 { { 1, "D*trek ", "?", "?", "package", "Pflugrath, J.W.", "jwp@RigakuMSC.com", "http://www.msc.com/protein/dtrek.html", "data processing", "?", "A Universal Data Processing Package for IP and CCD Detectors" }, { 1, "The finer things in X-ray diffraction data collection", "1999", "55 ", "1718 ", "1725 ", "ACTA CRYSTALLOGR.,SECT.D", "? " }, 1, { {1, 1, 1, "Pflugrath, J.W."} } }, // phases=20 { { 1, "PHASES", "?", "?", "package", "W. Furey", "fureyw+@pitt.edu", "http://www.imsb.au.dk/~mok/phases/phases.html", "phasing", "Fortran", "Heavy atom location, phase calculation & phase refinement" }, { 1, "PHASES-95: A Program Package for the Processing and Analysis of Diffraction Data from Macromolecules ", "1997", "277 ", "590 ", "620 ", "Methods in Enzymology ", " MACROMOLECULAR CRYSTALLOGRAPHY, PART B, Volume 277, Chapter 31, eds. C. Carter & R. Sweet, Academic Press, Orlando, Fl. in press 1997" }, 2, { {1, 1, 2, "Furey, W"}, {1, 1, 2, "Swaminathan, S."} } }, // SAINT=21 { { 1, "SAINT", "?", "?", "package", "?", "?", "http://www.bruker-axs.de/index.html", "data processing", "?", "integrating frames, sorting refelection lists, scaling, filtering, sorting and merging of reflections" }, { 1, "?", "?", "? ", "? ", "? ", "? ", "? " }, 1, { {1, 1, 1, " ?"} } }, // 3DSCALE=22 { { 1, "3DSCALE", "?", "?", "program", "Z. Fu", "fuzq@uga.edu", "?", "Data scaling", "?", "Experimental error corrections and scaling of X-ray data by using 3-dimensional error correction and scaling models" }, { 1, "Experimental Error Correction of Crystal Diffraction Data Using 3-dimentional Model with Free-R test", "2000", "? ", "? ", "? ", "ACA Annual Meeting ", "? " }, 1, { {1, 1, 1, " Fu et al."} } }, // PDB_EXTRACT=23 { { 1, "pdb_extract", "?", "?", "package", "PDB", "sw-help@rcsb.rutgers.edu", "http://pdb.rutgers.edu/software/", "Data extraction", "C++", "Extract information from Log files generatd by X-ray crystallographic programs" }, { 1, "Automated data extraction and deposition", "2004", "? ", "? ", "? ", "ACTA CRYSTALLOGR.,SECT.D", "ACTA CRYSTALLOGR.,SECT.D" }, 5, { {1, 1, 5, "Yang, H."}, {1, 1, 5, "Guranovic, V."}, {1, 1, 5, "Feng, Z."}, {1, 1, 5, "Berman, H."}, {1, 1, 5, "Westbrook, J."} } }, // SCALEPACK = 24 { { 1, "SCALEPACK", "?", "?", "package", "Zbyszek Otwinowski", " zbyszek@mix.swmed.edu ", "http://www.lnls.br/infra/linhasluz/denzo-hkl.htm", "data processing", "?", "scale and analyze monochromatic X-ray diffraction oscillation data" }, { 1, "Processing of X-ray Diffraction Data Collected in Oscillation Mode", "1997", "276 ", "307 ", "326 ", "Methods in Enzymology ", "? " }, 4, { {1, 1, 4, "Vagin, A. "}, {1, 1, 4, "Teplyakov, A. "}, {1, 1, 4, "Otwinowski, Z."}, {1, 1, 4, "Minor, W."} } }, // Denzo = 25 { { 1, "DENZO", "?", "?", "package", "Zbyszek Otwinowski", " zbyszek@mix.swmed.edu ", "http://www.lnls.br/infra/linhasluz/denzo-hkl.htm", "data processing", "?", "scale and analyze monochromatic X-ray diffraction oscillation data" }, { 1, "Processing of X-ray Diffraction Data Collected in Oscillation Mode", "1997", "276 ", "307 ", "326 ", "Methods in Enzymology ", "? " }, 4, { {1, 1, 4, "Vagin, A. "}, {1, 1, 4, "Teplyakov, A. "}, {1, 1, 4, "Otwinowski, Z."}, {1, 1, 4, "Minor, W."} } }, // Phaser = 26 { { 1, "Phaser", "?", "?", "program", "R. J. Read", " cimr-phaser@lists.cam.ac.uk ", "http://www-structmed.cimr.cam.ac.uk/phaser/", "molecular replacement", "?", "a program for phasing macromolecular crystal structures with maximum likelihood methods" }, { 1, "Likelihood-enhanced fast rotation functions", "2004", "60 ", "432 ", "438 ", "ACTA CRYSTALLOGR.,SECT.D ", "? " }, 3, { {1, 1, 3, "Storoni, L.C. "}, {1, 1, 3, "McCoy, A.J. "}, {1, 1, 3, "Read, R.J. "} } }, // Mosflm = 27 { { 1, "Mosflm", "?", "?", "package", "A.G.W. Leslie", " andrew@mrc-lmb.cam.ac.uk ", "http://www.mrc-lmb.cam.ac.uk/harry/mosflm/", "data indexing and integration", "?", "Mosflm is a program for indexing and integrating single crystal diffraction data from area detectors." }, { 1, "?", "1998", "30 ", "1036 ", "1040 ", "J. Appl. Cryst. ", "? " }, 3, { {1, 1, 3, "? "}, {1, 1, 3, "? "}, {1, 1, 3, "? "} } } // ?=28 add more };