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Release envir-1.0.1
* edited shared library - deleted binary file and archive
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arcan1s
220
envir/src/main.c
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220
envir/src/main.c
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#include <math.h>
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#include <stdio.h>
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#include <stdlib.h>
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#include <string.h>
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// #include "add_main.h"
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// #include "coords.h"
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// #include "envir_search.h"
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// #include "messages.h"
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// #include "print_struct.h"
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// #include "set_center.h"
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int main(int argc, char *argv[])
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{
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char tmp_str[2048];
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int error, i, j, *tmp_int;
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FILE *f_inp, *f_log;
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char *ch_type_atoms, input[256], logfile[256], output[256];
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float cell[3], *centr_coords, *coords, rad;
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int *label_mol, log, num_atoms, num_mol, num_needed_mol, num_of_mol,
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*needed_mol, quiet, *true_label_mol;
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/* ch_type_atoms - massive of char types for atoms
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* input - input file name
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* logfile - log file name
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* output - output file name
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*
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* cell - cell dimension
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* centr_coords - massive of coordinates of center molecules
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* coords - massive of coordinates
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* rad - criterion
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*
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* label_mol - massive of numbers of molecule for atoms
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* log - status of log-mode
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* num_atoms - number of atoms for writing coordinates
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* num_mol - number of molecules for writing coordinates
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* num_needed_mol - number of needed molecules
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* num_of_mol - number of molecule for search
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* needed_mol - massive of needed molecules
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* quiet - status of quiet-mode
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* true_label_mol - massive of true numbers of molecule for atoms
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*/
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set_defaults (cell, input, &log, &num_of_mol, output, &quiet, &rad);
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for (i=1; i<argc; i++)
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{
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if ((argv[i][0] == '-') && (argv[i][1] == 'h'))
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{
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sprintf (tmp_str, " envir\n");
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sprintf (tmp_str, "%sProgram for search environment for chosen molecule by geometric criterion\n", tmp_str);
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sprintf (tmp_str, "%sVersion : 1.0.1 License : GPL\n", tmp_str);
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sprintf (tmp_str, "%s Evgeniy Alekseev aka arcanis\n", tmp_str);
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sprintf (tmp_str, "%s E-mail : esalexeev@gmail.com\n\n", tmp_str);
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sprintf (tmp_str, "%sUsage:\n", tmp_str);
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sprintf (tmp_str, "%senvir -i FILENAME -c X,Y,Z -o FILEMANE [ -n NUM_OF_MOLECULE ] [ -r RADIUS ] [ -l LOGFILE] [ -q ] [ -h ]\n\n", tmp_str);
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sprintf (tmp_str, "%sParametrs:\n", tmp_str);
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sprintf (tmp_str, "%s -i - input file with coordinates\n", tmp_str);
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sprintf (tmp_str, "%s -c - cell size (float), A\n", tmp_str);
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sprintf (tmp_str, "%s -o - output file with coordinates\n", tmp_str);
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sprintf (tmp_str, "%s -n - number of molecule for search (integer). Default is 1\n", tmp_str);
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sprintf (tmp_str, "%s -r - radius of environment (float). Default is 6.0\n", tmp_str);
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sprintf (tmp_str, "%s -l - log enable\n", tmp_str);
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sprintf (tmp_str, "%s -q - quiet enable\n", tmp_str);
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sprintf (tmp_str, "%s -h - show this help and exit\n", tmp_str);
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fputs (tmp_str, stdout);
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return 0;
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}
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else if ((argv[i][0] == '-') && (argv[i][1] == 'i'))
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// input file
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{
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strcpy (input, argv[i+1]);
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i++;
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}
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else if ((argv[i][0] == '-') && (argv[i][1] == 'c'))
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// cell size
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{
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sscanf (argv[i+1], "%f,%f,%f", &cell[0], &cell[1], &cell[2]);
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i++;
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}
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else if ((argv[i][0] == '-') && (argv[i][1] == 'o'))
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// output file
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{
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strcpy (output, argv[i+1]);
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i++;
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}
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else if ((argv[i][0] == '-') && (argv[i][1] == 'n'))
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// number of molecule
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{
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sscanf (argv[i+1], "%i", &num_of_mol);
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i++;
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}
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else if ((argv[i][0] == '-') && (argv[i][1] == 'r'))
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// radius of environment
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{
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sscanf (argv[i+1], "%f", &rad);
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i++;
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}
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else if ((argv[i][0] == '-') && (argv[i][1] == 'l'))
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// log mode
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{
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log = 1;
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strcpy (logfile, argv[i+1]);
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i++;
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}
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else if ((argv[i][0] == '-') && (argv[i][1] == 'q'))
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// quiet mode
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{
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quiet = 1;
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}
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}
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if (log == 1)
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f_log = fopen (logfile, "w");
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print_message (quiet, stdout, log, f_log, 0, argv[0]);
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print_message (quiet, stdout, log, f_log, 1, argv[0]);
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// error check
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error = error_checking (cell, input, output);
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if (error != 0)
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{
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print_message (quiet, stderr, log, f_log, 17, argv[0]);
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return 1;
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}
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print_message (quiet, stdout, log, f_log, 2, argv[0]);
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// processing
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// initial variables
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print_message (quiet, stdout, log, f_log, 3, input);
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f_inp = fopen (input, "r");
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if (f_inp == NULL)
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{
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print_message (quiet, stderr, log, f_log, 18, input);
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return 1;
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}
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fscanf (f_inp, "%i", &num_atoms);
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fclose (f_inp);
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ch_type_atoms = (char *) malloc (2 * num_atoms * sizeof (char));
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coords = (float *) malloc (3 * 8 * num_atoms * sizeof (float));
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label_mol = (int *) malloc (8 * num_atoms * sizeof (int));
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tmp_int = (int *) malloc (8 * num_atoms * sizeof (int));
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true_label_mol = (int *) malloc (num_atoms * sizeof (int));
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// error checking
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if ((ch_type_atoms == NULL) ||
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(coords == NULL) ||
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(label_mol == NULL) ||
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(tmp_int == NULL) ||
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(true_label_mol == NULL))
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{
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print_message (quiet, stderr, log, f_log, 19, argv[0]);
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return 17;
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}
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sprintf (tmp_str, "%6cInput file: '%s';\n%6cOutput file: '%s';\n%6cLog: %i;\n\
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%6cQuiet: %i;\n%6cCell size: %.4f, %.4f, %.4f;\n%6cSelect molecule: %i;\n\
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%6cCriterion: %.1f\n", ' ', input, ' ', output, ' ', log, ' ', quiet, ' ', cell[0],
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cell[1], cell[2], ' ' , num_of_mol, ' ', rad);
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print_message (quiet, stdout, log, f_log, 5, tmp_str);
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print_message (quiet, stdout, log, f_log, 6, argv[0]);
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// reading coordinates
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print_message (quiet, stdout, log, f_log, 7, input);
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error = reading_coords (1, input, tmp_int, tmp_int, cell, &num_mol, &num_atoms,
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true_label_mol, label_mol, tmp_int, coords, ch_type_atoms);
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centr_coords = (float *) malloc (3 * 8 * num_mol * sizeof (float));
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needed_mol = (int *) malloc (num_mol * sizeof (int));
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if (error == 0)
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{
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sprintf (tmp_str, "%6cNumber of molecules: %i; %6cNumber of atoms: %i\n",
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' ', num_mol, ' ', num_atoms);
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print_message (quiet, stdout, log, f_log, 8, tmp_str);
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}
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// error checking
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if ((centr_coords == NULL) ||
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(needed_mol == NULL))
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{
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print_message (quiet, stderr, log, f_log, 19, argv[0]);
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return 17;
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}
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// analyze
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if (error == 0)
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{
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error = set_center (num_atoms, num_mol, label_mol, coords, centr_coords);
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if (error == 0)
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{
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print_message (quiet, stderr, log, f_log, 20, argv[0]);
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error = search_envir (num_of_mol, num_mol, centr_coords, rad, needed_mol,
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&num_needed_mol);
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if (error == 0)
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{
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print_message (quiet, stderr, log, f_log, 21, argv[0]);
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error = print_structure (output, num_needed_mol, needed_mol, num_atoms,
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label_mol, ch_type_atoms, coords);
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print_message (quiet, stderr, log, f_log, 12, output);
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}
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}
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}
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print_message (quiet, stdout, log, f_log, 13, argv[0]);
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print_message (quiet, stdout, log, f_log, 15, argv[0]);
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// free memory
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free (ch_type_atoms);
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free (centr_coords);
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free (coords);
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free (label_mol);
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free (needed_mol);
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free (tmp_int);
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free (true_label_mol);
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print_message (quiet, stdout, log, f_log, 16, argv[0]);
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if (log == 1)
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fclose (f_log);
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return 0;
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}
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