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86 lines
2.3 KiB
C
86 lines
2.3 KiB
C
/* Additional library for main.c (statgen)
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*/
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#include <stdio.h>
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int error_checking (const float *cell, const int from, const char *input,
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const int max_depth, const int num_of_inter, const char *output,
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const int to, const int type_inter)
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{
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if ((type_inter == 0) || (type_inter > 4))
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return 11;
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if ((cell[0] == 0.0) || (cell[1] == 0.0) || (cell[2] == 0.0))
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return 12;
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if ((to == -1) || (from == -1))
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return 13;
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if (num_of_inter == 0)
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return 14;
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if (input[0] == '#')
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return 15;
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if (output[0] == '#')
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return 16;
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if ((max_depth < 3) && (max_depth != 0))
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return 19;
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return 0;
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}
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int printing_head (const char *output, const int log, const int quiet,
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const char *input, const int from, const int to, const float *cell,
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const int type_inter, const int *label_atom,
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const int num_of_inter, const float *crit, const int max_depth)
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{
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int i, j;
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FILE *f_out;
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f_out = fopen (output, "w");
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fprintf (f_out, "statgen ::: V.1.0.0 ::: 2013-07-17\n\n");
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fprintf (f_out, "CONFIGURATION\n");
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fprintf (f_out, "LOG=%i\nQUIET=%i\n", log, quiet);
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fprintf (f_out, "MASK=%s\nFIRST=%i\nLAST=%i\n", input, from, to);
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fprintf (f_out, "CELL=%.4f,%.4f,%.4f\n", cell[0], cell[1], cell[2]);
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fprintf (f_out, "ATOMS=%i", label_atom[0]);
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for (i=1; i<type_inter; i++)
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fprintf (f_out, ",%i", label_atom[i]);
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fprintf (f_out, "\n");
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for (i=0; i<num_of_inter; i++)
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{
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fprintf (f_out, "INTERACTION=");
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for (j=0; j<16; j++)
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if ((crit[16*i+j] != 0.0) &&
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((j != 4) && (j != 8) && (j != 9) && (j != 12) && (j != 13) && (j != 14)))
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fprintf (f_out, "%i-%i:%4.2f,", j/4, j%4, crit[16*i+j]);
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fprintf (f_out, "\n");
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}
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fprintf (f_out, "ISOMORPHISM=%i\n", max_depth);
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fprintf (f_out, "END\n\n");
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fclose (f_out);
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return 0;
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}
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int set_defaults (float *cell, int *from, char *input, int *log, int *max_depth,
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int *num_of_inter, char *output, int *to, int *type_inter, int *quiet)
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{
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int i;
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for (i=0; i<3; i++)
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cell[i] = 0.0;
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*from = -1;
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input[0] = '#';
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*log = 0;
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*max_depth = 0;
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*num_of_inter = 0;
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output[0] = '#';
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*to = -1;
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*type_inter = 0;
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*quiet = 0;
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return 0;
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}
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