| 1 | /** \file pdbformat.c
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| 2 | * Output in protein data bank (pdb) format
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| 3 | \author Marcel Arndt
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| 4 | $Id: pdbformat.c,v 1.9 2006/03/30 22:19:52 foo Exp $
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| 5 | */
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| 6 |
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| 7 | #include<stdio.h>
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| 8 | #include<string.h>
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| 9 |
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| 10 |
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| 11 | #if 0
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| 12 | /** Output lines in PDB format.
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| 13 | * The PDB line includes:
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| 14 | * \param id atom serial number
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| 15 | * \param atomname atom nam
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| 16 | * \param residuename residue name
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| 17 | * \param residuenr residue sequence number
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| 18 | * \param x position X in Angstroem
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| 19 | * \param y position X in Angstroem
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| 20 | * \param z position X in Angstroem,
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| 21 | * \param occupancy occupancy
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| 22 | * \param tempfact temperature factor
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| 23 | * \param segid segment identifier
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| 24 | * \param elementsymbol element symbol
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| 25 | * \param charge charge
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| 26 | */
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| 27 | static int WritePDBLine(FILE *f, unsigned id, const char* atomname, const char* residuename,
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| 28 | unsigned residuenr, double x, double y, double z,
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| 29 | double occupancy, double tempfact, const char* segid,
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| 30 | const char* elementsymbol, const char* charge)
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| 31 | {
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| 32 | char atomname2[5];
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| 33 | char residuename2[4];
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| 34 | char segid2[5];
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| 35 | char elementsymbol2[3];
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| 36 | char charge2[3];
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| 37 |
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| 38 | if (id > 99999)
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| 39 | id = 99999;
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| 40 |
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| 41 | if (strlen(atomname)>0 &&
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| 42 | ( ( atomname[0]=='0' ) ||
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| 43 | ( atomname[0]>='1' && atomname[0]<='9' ) ) )
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| 44 | strncpy(atomname2, atomname, 4);
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| 45 | else
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| 46 | {
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| 47 | atomname2[0] = ' ';
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| 48 | strncpy(atomname2+1, atomname, 3);
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| 49 | }
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| 50 | atomname2[4] = '\0';
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| 51 |
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| 52 | strncpy(residuename2, residuename, 3);
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| 53 | residuename2[3] = '\0';
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| 54 |
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| 55 | if (residuenr > 9999)
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| 56 | residuenr = 9999;
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| 57 |
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| 58 | if (x < -999.999)
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| 59 | x = -999.999;
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| 60 | if (x > 9999.999)
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| 61 | x = 9999.999;
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| 62 |
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| 63 | if (y < -999.999)
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| 64 | y = -999.999;
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| 65 | if (y > 9999.999)
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| 66 | y = 9999.999;
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| 67 |
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| 68 | if (z < -999.999)
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| 69 | z = -999.999;
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| 70 | if (z > 9999.999)
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| 71 | z = 9999.999;
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| 72 |
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| 73 | if (occupancy < -99.99)
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| 74 | occupancy = -99.99;
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| 75 | if (occupancy > 999.99)
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| 76 | occupancy = 999.99;
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| 77 |
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| 78 | if (tempfact < -99.99)
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| 79 | tempfact = -99.99;
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| 80 | if (tempfact > 999.99)
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| 81 | tempfact = 999.99;
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| 82 |
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| 83 | strncpy(segid2, segid, 4);
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| 84 | segid2[4] = '\0';
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| 85 |
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| 86 | strncpy(elementsymbol2, elementsymbol, 2);
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| 87 | elementsymbol2[2] = '\0';
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| 88 |
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| 89 | strncpy(charge2, charge, 2);
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| 90 | charge2[2] = '\0';
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| 91 |
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| 92 | return fprintf(f,
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| 93 | "ATOM %5u %-4s %3s %4u %8.3f%8.3f%8.3f%6.2f%6.2f %4s%2s%2s\n",
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| 94 | id, /*<! atom serial number */
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| 95 | atomname2, /*<! atom name */
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| 96 | residuename2, /*<! residue name */
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| 97 | residuenr, /*<! residue sequence number */
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| 98 | x, /*<! position X in Angstroem */
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| 99 | y, /*<! position Y in Angstroem */
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| 100 | z, /*<! position Z in Angstroem */
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| 101 | occupancy, /*<! occupancy */
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| 102 | tempfact, /*<! temperature factor */
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| 103 | segid2, /*<! segment identifier */
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| 104 | elementsymbol2, /*<! element symbol */
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| 105 | charge2); /*<! charge */
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| 106 | }
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| 107 | #endif
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