| [a0bcf1] | 1 | /*
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| 2 | Project: CP
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| 3 | Jan Hamaekers
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| 4 | 1999
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| 5 |
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| 6 | File: GetPdb.c
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| 7 | */
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| 8 |
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| 9 | #include<stdlib.h>
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| 10 | #include<stdio.h>
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| 11 | #include<math.h>
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| [ef87ee] | 12 |
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| [a0bcf1] | 13 | #include"mergesort.h"
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| [ef87ee] | 14 | #include "version.h"
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| 15 |
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| [a0bcf1] | 16 | struct Coord {
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| 17 | double coord[3];
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| 18 | int Z;
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| 19 | };
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| 20 | double GetKey(void *C) { return(((struct Coord*)C)->Z); }
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| 21 |
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| 22 |
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| 23 |
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| 24 |
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| 25 | void GetPdb(FILE *source, FILE *target, int max) {
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| 26 | struct Coord **sequence;
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| 27 | int i;
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| 28 | int dummyint,dummyint2;
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| 29 | char atomchar;
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| 30 | char dummystr[80];
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| 31 | double center[3][2] = {{0.,0.},{0.,0.},{0.,0.}};
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| 32 | double Bohr = 0.52919;
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| [ef87ee] | 33 |
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| 34 | fprintf(stdout, "%s\n", ESPACKVersion);
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| 35 |
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| [a0bcf1] | 36 | sequence = (struct Coord **)
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| 37 | malloc(sizeof(struct Coord*)*max);
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| 38 | for (i=0; i < max; i++) {
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| 39 | sequence[i] = (struct Coord *)
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| 40 | malloc(sizeof(struct Coord));
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| 41 | fscanf(source,"%s %i %c %i %lg %lg %lg",dummystr,&dummyint,&atomchar,&dummyint2, &sequence[i]->coord[0], &sequence[i]->coord[1], &sequence[i]->coord[2]);
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| 42 | if (i==0) {
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| 43 | center[0][0] = sequence[i]->coord[0];
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| 44 | center[0][1] = sequence[i]->coord[0];
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| 45 | center[1][0] = sequence[i]->coord[1];
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| 46 | center[1][1] = sequence[i]->coord[1];
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| 47 | center[2][0] = sequence[i]->coord[2];
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| 48 | center[2][1] = sequence[i]->coord[2];
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| 49 | switch (atomchar) {
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| 50 | case 'H':
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| 51 | sequence[i]->Z = 1;
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| 52 | break;
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| 53 | case 'B':
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| 54 | sequence[i]->Z = 5;
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| 55 | break;
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| 56 | case 'N':
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| 57 | sequence[i]->Z = 7;
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| 58 | break;
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| 59 | }
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| 60 | } else {
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| 61 | if (sequence[i]->coord[0] < center[0][0]) center[0][0] = sequence[i]->coord[0];
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| 62 | if (sequence[i]->coord[0] > center[0][1]) center[0][1] = sequence[i]->coord[0];
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| 63 | if (sequence[i]->coord[1] < center[1][0]) center[1][0] = sequence[i]->coord[1];
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| 64 | if (sequence[i]->coord[1] > center[1][1]) center[1][1] = sequence[i]->coord[1];
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| 65 | if (sequence[i]->coord[2] < center[2][0]) center[2][0] = sequence[i]->coord[2];
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| 66 | if (sequence[i]->coord[2] > center[2][1]) center[2][1] = sequence[i]->coord[2];
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| 67 | switch (atomchar) {
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| 68 | case 'H':
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| 69 | sequence[i]->Z = 1;
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| 70 | break;
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| 71 | case 'B':
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| 72 | sequence[i]->Z = 5;
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| 73 | break;
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| 74 | case 'N':
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| 75 | sequence[i]->Z = 7;
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| 76 | break;
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| 77 | }
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| 78 | }
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| 79 | }
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| 80 | naturalmergesort((void **)sequence,0,max-1,&GetKey);
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| 81 | fprintf(target,"Lattice in Bohr\n%g %g, %g %g, %g %g\nCenter in Angstroem %g %g %g\n",center[0][0]/Bohr,center[0][1]/Bohr,center[1][0]/Bohr,center[1][1]/Bohr,center[2][0]/Bohr,center[2][1]/Bohr, (center[0][0]+center[0][1])/2,(center[1][0]+center[1][1])/2 , (center[2][0]+center[2][1])/2);
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| 82 | dummyint = 0;
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| 83 | dummyint2 = 0;
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| 84 | for (i =0;i < max;i++) {
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| 85 | if (sequence[i]->Z != dummyint) {
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| 86 | fprintf(target,"Atom: Following Z(%i) BeforeMax(%i)\n",sequence[i]->Z,dummyint2);
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| 87 | dummyint2=0;
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| 88 | }
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| 89 | dummyint2++;
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| 90 | dummyint = sequence[i]->Z;
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| 91 | fprintf(target,"%g %g %g\n", sequence[i]->coord[0], sequence[i]->coord[1], sequence[i]->coord[2]);
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| 92 | free(sequence[i]);
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| 93 | }
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| 94 | free(sequence);
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| 95 | fprintf(target,"Atom: BeforeMax(%i)\n",dummyint2);
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| 96 | }
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| 97 |
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| 98 | int main(int argc, char** argv) {
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| 99 | int max;
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| 100 | FILE *source;
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| 101 | FILE *target;
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| 102 | if(argc < 4) {
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| 103 | fprintf(stderr,"Not enough arguments\nUsage: GetPdb source target nmax\n");
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| 104 | exit(1);
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| 105 | }
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| 106 | source = fopen(argv[1], "r");
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| 107 | if(source == 0) {
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| 108 | fprintf(stderr,"Could not open source\n");
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| 109 | exit(1);
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| 110 | }
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| 111 | target = fopen(argv[2], "w");
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| 112 | if(target == 0) {
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| 113 | fprintf(stderr,"Could not open target\n");
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| 114 | exit(1);
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| 115 | }
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| 116 | max = atoi(argv[3]);
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| 117 | fprintf(stderr,"Input: source: %s \ntarget: %s\nmax %i\n", argv[1], argv[2],max);
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| 118 | GetPdb(source,target,max);
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| 119 | fclose(source);
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| 120 | fclose(target);
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| 121 | return 0;
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| 122 | }
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