mirror of
https://github.com/arcan1s/moldyn.git
synced 2025-07-17 07:40:00 +00:00
+ added CMakeLists.txt
+ added headers + added library 'add_main.c' + some optimization
This commit is contained in:
arcan1s
159
statgen/main.c
159
statgen/main.c
@ -4,96 +4,14 @@
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#include <string.h>
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#include <time.h>
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// prototypes
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char conv (const int, const int);
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int create_matrix (const int, const int, const int *, const int *, const float *,
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const int, const float *, int *);
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int message (const int, const int, const char *, FILE *);
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int printing_agl (const char *, const char *, const int *, const int,
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const int *, const int *, const int *, const int *, int *);
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int proc_matrix (const int, const int *, int *, int *, int *, int *);
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int reading_coords (const char *, const int, const int *, const float *, int *,
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int *, int *, int *, int *, float *);
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int summary_statistic (const char *, const int, const int, const int *, const int *);
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int error_checking (const float *cell, int from, const char *input,
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int num_of_inter, const char *output, int to, 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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return 0;
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}
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int printing_head (const char *output, int log, int quiet, const char *input,
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int from, int to, const float *cell, int type_inter,
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const int *label_atom, int num_of_inter, const float *crit)
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{
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int i;
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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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fprintf (f_out, "0-0:%4.2f,0-1:%4.2f,1-1:%4.2f,", crit[16*i+0], crit[16*i+1],
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crit[16*i+5]);
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fprintf (f_out, "0-2:%4.2f,1-2:%4.2f,2-2:%4.2f,", crit[16*i+2], crit[16*i+6],
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crit[16*i+10]);
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fprintf (f_out, "0-3:%4.2f,1-3:%4.2f,2-3:%4.2f,3-3:%4.2f\n", crit[16*i+3],
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crit[16*i+7], crit[16*i+11], crit[16*i+15]);
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}
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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 *num_of_inter,
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char *output, int *to, int *type_agl, 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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*num_of_inter = 0;
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output[0] = '#';
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*to = -1;
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type_agl[0] = 0;
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type_agl[1] = 0;
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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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#include "add_main.h"
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#include "coords.h"
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#include "int2char.h"
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#include "messages.h"
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#include "stat_print.h"
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#include "stat_select.h"
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#include "stat_sort.h"
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#include "summary_stat.h"
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int main (int argc, char *argv[])
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@ -105,9 +23,9 @@ int main (int argc, char *argv[])
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char input[256], logfile[256], output[256];
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float cell[3], *coords, *crit;
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int *agl, *connect, from, *label_atom, *label_mol, log, num_atoms, num_mol,
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*num_mol_agl, num_of_inter, *stat, *stat_all, step, to, *true_label_mol,
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type_agl[2], *type_atoms, type_inter, quiet;
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int *agl, *connect, from, *label_atom, *label_mol, log, max_depth, num_atoms,
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num_mol, *num_mol_agl, num_of_inter, *stat, *stat_all, step, to,
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*true_label_mol, *type_agl, *type_atoms, type_inter, quiet;
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/* input - mask of input files
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* logfile - log file name
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* output - output file name
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@ -122,6 +40,7 @@ int main (int argc, char *argv[])
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* label_atom - types of atom for interaction
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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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* max_depth - max depth for check cycles in graph analyze
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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_mol_agl - massive of numbers of molecule in aglomerates
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@ -137,7 +56,7 @@ int main (int argc, char *argv[])
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* quiet - status of quiet-mode
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*/
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set_defaults (cell, &from, input, &log, &num_of_inter, output, &to, type_agl,
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set_defaults (cell, &from, input, &log, &max_depth, &num_of_inter, output, &to,
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&type_inter, &quiet);
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// reading number of interactions
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@ -151,7 +70,7 @@ int main (int argc, char *argv[])
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crit[i] = 0.0;
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num_of_inter = 0;
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}
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// reading arguments
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for (i=1; i<argc; i++)
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{
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@ -163,7 +82,7 @@ int main (int argc, char *argv[])
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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, "%sstatgen -i INPUT -s FIRST,LAST -c X,Y,Z -a ... -r ... -o OUTPUT [ -l LOGFILE ] [ -q ] [ -h ]\n\n", tmp_str);
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sprintf (tmp_str, "%sstatgen -i INPUT -s FIRST,LAST -c X,Y,Z -a ... -r ... -o OUTPUT [ -g DEPTH ] [ -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 - mask of input files\n", tmp_str);
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sprintf (tmp_str, "%s -s - trajectory steps (integer)\n", tmp_str);
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@ -172,6 +91,7 @@ int main (int argc, char *argv[])
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sprintf (tmp_str, "%s -r - criteria (float), A. Format: '0-0:2.4,0-1:3.0' means 0-0-interaction\n", tmp_str);
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sprintf (tmp_str, "%s (<2.4 A) and 0-1 (<3.0) are needed. This flag can be used multiple times\n", tmp_str);
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sprintf (tmp_str, "%s -o - output file name\n", tmp_str);
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sprintf (tmp_str, "%s -g - check graph isomorphism. DEPTH is max depth for check cycles (>= 3)\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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@ -255,6 +175,12 @@ int main (int argc, char *argv[])
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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] == 'g'))
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// graph isomorphism scan
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{
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sscanf (argv[i+1], "%i", &max_depth);
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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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@ -284,7 +210,8 @@ int main (int argc, char *argv[])
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}
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// error checking
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error = error_checking (cell, from, input, num_of_inter, output, to, type_inter);
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error = error_checking (cell, from, input, max_depth, num_of_inter, output, to,
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type_inter);
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if (error != 0)
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{
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sprintf (tmp_str, "Something wrong (error code: %i)!\nSee 'statgen -h' for more details\n", error);
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@ -326,6 +253,7 @@ int main (int argc, char *argv[])
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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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true_label_mol = (int *) malloc (8 * num_atoms * sizeof (int));
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type_agl = (int *) malloc ((max_depth + 2) * sizeof (int));
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type_atoms = (int *) malloc (8 * num_atoms * sizeof (int));
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// temporary declaration of variables
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agl = (int *) malloc (2 * 2 * sizeof (int));
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@ -337,6 +265,7 @@ int main (int argc, char *argv[])
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if ((coords == NULL) ||
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(label_mol == NULL) ||
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(true_label_mol == NULL) ||
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(type_agl == NULL) ||
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(type_atoms == NULL) ||
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(agl == NULL) ||
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(connect == NULL) ||
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@ -350,6 +279,9 @@ int main (int argc, char *argv[])
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fputs (tmp_str, f_log);
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return 17;
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}
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// set type_agl to zero
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for (i=0; i<max_depth+2; i++)
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type_agl[i] = 0;
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if (quiet != 1)
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{
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sprintf (tmp_str, "%6cOutput file: '%s';\n%6cLog: %i;\n%6cQuiet: %i;\n\
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@ -362,13 +294,13 @@ int main (int argc, char *argv[])
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for (i=0; i<num_of_inter; i++)
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{
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sprintf (tmp_str, "%s%6cInteraction: ", tmp_str, ' ');
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sprintf (tmp_str, "%s0-0:%4.2f,0-1:%4.2f,1-1:%4.2f,", tmp_str, crit[16*i+0],
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crit[16*i+1], crit[16*i+5]);
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sprintf (tmp_str, "%s0-2:%4.2f,1-2:%4.2f,2-2:%4.2f,", tmp_str, crit[16*i+2],
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crit[16*i+6], crit[16*i+10]);
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sprintf (tmp_str, "%s0-3:%4.2f,1-3:%4.2f,2-3:%4.2f,3-3:%4.2f;\n", tmp_str,
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crit[16*i+3], crit[16*i+7], crit[16*i+11], crit[16*i+15]);
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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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sprintf (tmp_str, "%s%i-%i:%4.2f,", tmp_str, j/4, j%4, crit[16*i+j]);
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sprintf (tmp_str, "%s;\n", tmp_str);
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}
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sprintf (tmp_str, "%s%6cIsomorphism check: %i\n", tmp_str, ' ', max_depth);
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message (0, 5, tmp_str, stdout);
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}
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if (log == 1)
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@ -383,19 +315,19 @@ int main (int argc, char *argv[])
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for (i=0; i<num_of_inter; i++)
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{
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sprintf (tmp_str, "%s%34cInteraction: ", tmp_str, ' ');
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sprintf (tmp_str, "%s0-0:%4.2f,0-1:%4.2f,1-1:%4.2f,", tmp_str, crit[16*i+0],
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crit[16*i+1], crit[16*i+5]);
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sprintf (tmp_str, "%s0-2:%4.2f,1-2:%4.2f,2-2:%4.2f,", tmp_str, crit[16*i+2],
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crit[16*i+6], crit[16*i+10]);
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sprintf (tmp_str, "%s0-3:%4.2f,1-3:%4.2f,2-3:%4.2f,3-3:%4.2f;\n", tmp_str,
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crit[16*i+3], crit[16*i+7], crit[16*i+11], crit[16*i+15]);
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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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sprintf (tmp_str, "%s%i-%i:%4.2f,", tmp_str, j/4, j%4, crit[16*i+j]);
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sprintf (tmp_str, "%s;\n", tmp_str);
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}
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sprintf (tmp_str, "%s%34cIsomorphism check: %i\n", tmp_str, ' ', max_depth);
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message (1, 5, tmp_str, f_log);
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}
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// head
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printing_head (output, log, quiet, input, from, to, cell, type_inter, label_atom,
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num_of_inter, crit);
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num_of_inter, crit, max_depth);
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// main cycle
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if (quiet != 1)
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@ -480,8 +412,8 @@ int main (int argc, char *argv[])
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message (0, 11, argv[0], stdout);
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if (log == 1)
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message (1, 11, argv[0], f_log);
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error = printing_agl (filename, output, connect, num_mol,
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true_label_mol, num_mol_agl, agl, stat, type_agl);
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error = printing_agl (filename, output, connect, num_mol, true_label_mol,
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num_mol_agl, agl, stat, max_depth, type_agl);
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if (error == 0)
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{
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if (quiet != 1)
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@ -505,7 +437,7 @@ int main (int argc, char *argv[])
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message (1, 14, output, f_log);
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}
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// tail
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summary_statistic (output, step, num_mol, type_agl, stat_all);
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summary_statistic (output, step, num_mol, max_depth, type_agl, stat_all);
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if (quiet != 1)
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message (0, 15, argv[0], stdout);
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@ -521,6 +453,7 @@ int main (int argc, char *argv[])
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free (stat);
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free (stat_all);
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free (true_label_mol);
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free (type_agl);
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free (type_atoms);
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if (quiet != 1)
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