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start moving to another architecture
This commit is contained in:
arcan1s
21
mathmech/statgen/src/CMakeLists.txt
Normal file
21
mathmech/statgen/src/CMakeLists.txt
Normal file
@ -0,0 +1,21 @@
|
||||
# set files
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||||
file (GLOB SOURCES *.c)
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file (GLOB HEADERS *.h)
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||||
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||||
# set library
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||||
if (CMAKE_COMPILER_IS_GNUCXX)
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||||
set (ADDITIONAL_LIB m)
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||||
else ()
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||||
set (ADDITIONAL_LIB)
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||||
endif ()
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||||
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||||
# message
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||||
message (STATUS "${PROJECT} SOURCES: ${SOURCES}")
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||||
message (STATUS "${PROJECT} HEADERS: ${HEADERS}")
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||||
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||||
# link libraries and compile
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||||
add_executable (${MM_PREFIX}${PROJECT} ${SOURCES} ${HEADERS})
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||||
target_link_libraries (${MM_PREFIX}${PROJECT} ${ADDITIONAL_LIB} ${LIBRARIES})
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||||
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||||
# install properties
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||||
install (TARGETS ${MM_PREFIX}${PROJECT} DESTINATION bin)
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194
mathmech/statgen/src/add_main.c
Normal file
194
mathmech/statgen/src/add_main.c
Normal file
@ -0,0 +1,194 @@
|
||||
/**
|
||||
* @file
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||||
*/
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||||
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||||
#include <stdio.h>
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||||
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||||
#include <mathmech/messages.h>
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||||
|
||||
/**
|
||||
* @fn error_checking
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||||
*/
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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,
|
||||
const int to, const int type_inter)
|
||||
/**
|
||||
* @brief function that checks errors in input variables
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||||
* @code
|
||||
* error_checking (cell, from, input, max_depth, num_of_inter, output, to,
|
||||
* type_inter);
|
||||
* @endcode
|
||||
*
|
||||
* @param cell massive of cell size
|
||||
* @param from first trajectory step
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||||
* @param input mask of trajectory files
|
||||
* @param max_depth max depth for check cycles in graph analyze
|
||||
* @param num_of_inter number of different interactions
|
||||
* @param output output file name
|
||||
* @param to last trajectory step
|
||||
* @param type_inter number of atoms for interactions
|
||||
*
|
||||
* @return 11 - error in 'type_inter'
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||||
* @return 12 - error in 'cell'
|
||||
* @return 13 - error in 'to' or 'from'
|
||||
* @return 14 - error in 'num_of_inter'
|
||||
* @return 15 - error in 'input'
|
||||
* @return 16 - error in 'output'
|
||||
* @return 19 - error in 'max_depth'
|
||||
* @return 0 - exit without errors
|
||||
*/
|
||||
{
|
||||
if ((type_inter == 0) || (type_inter > 4))
|
||||
return 11;
|
||||
if ((cell[0] == 0.0) || (cell[1] == 0.0) || (cell[2] == 0.0))
|
||||
return 12;
|
||||
if ((to == -1) || (from == -1))
|
||||
return 13;
|
||||
if (num_of_inter == 0)
|
||||
return 14;
|
||||
if (input[0] == '#')
|
||||
return 15;
|
||||
if (output[0] == '#')
|
||||
return 16;
|
||||
if ((max_depth < 3) && (max_depth != 0))
|
||||
return 19;
|
||||
|
||||
return 0;
|
||||
}
|
||||
|
||||
|
||||
/**
|
||||
* @fn printing_head
|
||||
*/
|
||||
int printing_head (const char *output, const int log, const int quiet,
|
||||
const char *input, const int from, const int to, const float *cell,
|
||||
const int type_inter, const int *label_atom,
|
||||
const int num_of_inter, const float *crit, const int max_depth)
|
||||
/**
|
||||
* @brief function that prints header in output file
|
||||
* @code
|
||||
* printing_head (output, log, quiet, input, from, to, cell, type_inter, label_atom,
|
||||
* num_of_inter, crit, max_depth);
|
||||
* @endcode
|
||||
*
|
||||
* @param output output file nams
|
||||
* @param log status of log-mode
|
||||
* @param quiet status of quiet-mode
|
||||
* @param input mask of trajectory files
|
||||
* @param from first trajectory step
|
||||
* @param to last trajectory step
|
||||
* @param cell massive of cell size
|
||||
* @param type_inter number of atoms for interactions
|
||||
* @param label_atom massive of atom types for interactions
|
||||
* @param num_of_inter number of different interactions
|
||||
* @param crit massive of criteria
|
||||
* @param max_depth maximum depth for check cycles in graph analyze
|
||||
*
|
||||
* @return 0 - exit without errors
|
||||
*/
|
||||
{
|
||||
int i, j;
|
||||
FILE *f_out;
|
||||
|
||||
f_out = fopen (output, "w");
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||||
fprintf (f_out, "statgen ::: V.1.1.1\n\n");
|
||||
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);
|
||||
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]);
|
||||
for (i=1; i<type_inter; i++)
|
||||
fprintf (f_out, ",%i", label_atom[i]);
|
||||
fprintf (f_out, "\n");
|
||||
for (i=0; i<num_of_inter; i++)
|
||||
{
|
||||
fprintf (f_out, "INTERACTION=");
|
||||
for (j=0; j<16; j++)
|
||||
if ((crit[16*i+j] != 0.0) &&
|
||||
((j != 4) && (j != 8) && (j != 9) && (j != 12) && (j != 13) && (j != 14)))
|
||||
fprintf (f_out, "%i-%i:%4.2f,", j/4, j%4, crit[16*i+j]);
|
||||
fprintf (f_out, "\n");
|
||||
}
|
||||
fprintf (f_out, "ISOMORPHISM=%i\n", max_depth);
|
||||
|
||||
fprintf (f_out, "END\n\n");
|
||||
fclose (f_out);
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||||
|
||||
return 0;
|
||||
}
|
||||
|
||||
|
||||
/**
|
||||
* @fn print_message
|
||||
*/
|
||||
int print_message (const int quiet, FILE *std_output, const int log, FILE *f_log,
|
||||
const int mode, const char *str)
|
||||
/**
|
||||
* @brief function that prints message in log and stdout
|
||||
* @code
|
||||
* print_message (quiet, stdout, log, f_log, 0, str);
|
||||
* @endcode
|
||||
*
|
||||
* @param quiet status of quiet-mode
|
||||
* @param std_output stdout
|
||||
* @param log status of log-mode
|
||||
* @param f_log log file
|
||||
* @param mode number of message in "messages.c"
|
||||
* @param str additional text in message
|
||||
*
|
||||
* @return 0 - exit without errors
|
||||
*/
|
||||
{
|
||||
if ((quiet != 1) && (std_output != stderr))
|
||||
message (0, mode, str, std_output);
|
||||
if (log == 1)
|
||||
message (1, mode, str, f_log);
|
||||
|
||||
return 0;
|
||||
}
|
||||
|
||||
|
||||
/**
|
||||
* @fn set_defaults
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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)
|
||||
/**
|
||||
* @brief function that sets default values of variables
|
||||
* @code
|
||||
* set_defaults (cell, &from, input, &log, &max_depth, &num_of_inter, output, &to,
|
||||
* &type_inter, &quiet);
|
||||
* @endcode
|
||||
*
|
||||
* @param cell massive of cell size
|
||||
* @param from first trajectory step
|
||||
* @param input mask of trajectory files
|
||||
* @param log status of log-mode
|
||||
* @param max_depth maximum depth for check cycles in graph analyze
|
||||
* @param num_of_inter number of different interactions
|
||||
* @param output output file name
|
||||
* @param to last trajectory step
|
||||
* @param type_inter number of atoms for interactions
|
||||
* @param quiet status of quiet-mode
|
||||
*
|
||||
* @return 0 - exit without errors
|
||||
*/
|
||||
{
|
||||
int i;
|
||||
|
||||
for (i=0; i<3; i++)
|
||||
cell[i] = 0.0;
|
||||
*from = -1;
|
||||
input[0] = '#';
|
||||
*log = 0;
|
||||
*max_depth = 0;
|
||||
*num_of_inter = 0;
|
||||
output[0] = '#';
|
||||
*to = -1;
|
||||
*type_inter = 0;
|
||||
*quiet = 0;
|
||||
|
||||
return 0;
|
||||
}
|
||||
30
mathmech/statgen/src/add_main.h
Normal file
30
mathmech/statgen/src/add_main.h
Normal file
@ -0,0 +1,30 @@
|
||||
/**
|
||||
* @file
|
||||
*/
|
||||
|
||||
#ifndef ADD_MAIN_H
|
||||
#define ADD_MAIN_H
|
||||
|
||||
/**
|
||||
* @fn error_checking
|
||||
*/
|
||||
/**
|
||||
* @fn printing_head
|
||||
*/
|
||||
/**
|
||||
* @fn print_message
|
||||
*/
|
||||
/**
|
||||
* @fn set_defaults
|
||||
*/
|
||||
|
||||
int error_checking (const float *, const int, const char *, const int, const int,
|
||||
const char *, const int, const int);
|
||||
int printing_head (const char *, const int, const int, const char *, const int,
|
||||
const int, const float *, const int, const int *, const int,
|
||||
const float *, const int);
|
||||
int print_message (const int, FILE *, const int, FILE *, const int, const char *);
|
||||
int set_defaults (float *, int *, char *, int *, int *, int *, char *, int *,
|
||||
int *, int *);
|
||||
|
||||
#endif /* ADD_MAIN_H */
|
||||
390
mathmech/statgen/src/main.c
Normal file
390
mathmech/statgen/src/main.c
Normal file
@ -0,0 +1,390 @@
|
||||
/**
|
||||
* @file
|
||||
*/
|
||||
|
||||
#include <math.h>
|
||||
#include <stdio.h>
|
||||
#include <stdlib.h>
|
||||
#include <string.h>
|
||||
#include <time.h>
|
||||
|
||||
#include "add_main.h"
|
||||
#include <mathmech/coords.h>
|
||||
#include <mathmech/messages.h>
|
||||
#include <mathmech/stat_print.h>
|
||||
#include <mathmech/stat_select.h>
|
||||
#include <mathmech/stat_sort.h>
|
||||
#include <mathmech/summary_stat.h>
|
||||
|
||||
|
||||
/**
|
||||
* @fn main
|
||||
*/
|
||||
int main (int argc, char *argv[])
|
||||
/**
|
||||
* @return 1 - error in error_checking
|
||||
* @return 2 - input file does not exist
|
||||
* @return 3 - memory error
|
||||
* @return 4 - unknown flag
|
||||
* @return 0 - exit without errors
|
||||
*/
|
||||
{
|
||||
char filename[256], tmp_str[2048];
|
||||
int error, i, index, j, label[2];
|
||||
float label_fl;
|
||||
FILE *f_inp, *f_log;
|
||||
|
||||
char input[256], logfile[256], output[256];
|
||||
float cell[3], *coords, *crit;
|
||||
int *agl, *connect, from, *label_atom, *label_mol, log, max_depth, num_atoms,
|
||||
num_mol, *num_mol_agl, num_of_inter, *stat, *stat_all, step, to,
|
||||
*true_label_mol, *type_agl, *type_atoms, type_inter, quiet;
|
||||
|
||||
/* input mask of trajectory files
|
||||
* logfile log file name
|
||||
* output output file name
|
||||
*
|
||||
* cell massive of cell size
|
||||
* coords massive of coordinates
|
||||
* crit massive of criteria
|
||||
*
|
||||
* agl massive of agglomerates
|
||||
* connect connectivity graph for all molecules
|
||||
* from first trajectory step
|
||||
* label_atom massive of atom types for interactions
|
||||
* label_mol massive of numbers of molecule for atoms
|
||||
* log status of log-mode
|
||||
* max_depth maximum depth for check cycles in graph analyze
|
||||
* num_atoms number of atoms
|
||||
* num_mol number of molecules
|
||||
* num_mol_agl massive of number of molecules in agglomerates
|
||||
* num_of_inter number of different interactions
|
||||
* stat massive of statistic
|
||||
* stat_all massive of summary statistic
|
||||
* step $(to - from + 1)
|
||||
* to last trajectory step
|
||||
* true_label_mol massive of true numbers of molecule for atoms
|
||||
* type_agl massive of number of agglomerate types
|
||||
* type_atoms massive of atom types
|
||||
* type_inter number of atoms for interactions
|
||||
* quiet status of quiet-mode
|
||||
*/
|
||||
|
||||
set_defaults (cell, &from, input, &log, &max_depth, &num_of_inter, output, &to,
|
||||
&type_inter, &quiet);
|
||||
|
||||
// reading number of interactions
|
||||
for (i=1; i<argc; i++)
|
||||
if ((argv[i][0] == '-') && (argv[i][1] == 'r') && (argv[i][2] == '\0'))
|
||||
num_of_inter++;
|
||||
if (num_of_inter > 0)
|
||||
{
|
||||
crit = (float *) malloc ( 16 * num_of_inter * sizeof (float));
|
||||
if (crit == NULL)
|
||||
return 3;
|
||||
for (i=0; i<16*num_of_inter; i++)
|
||||
crit[i] = 0.0;
|
||||
num_of_inter = 0;
|
||||
}
|
||||
|
||||
// reading arguments
|
||||
for (i=1; i<argc; i++)
|
||||
{
|
||||
if ((argv[i][0] == '-') && (argv[i][1] == 'h') && (argv[i][2] == '\0'))
|
||||
{
|
||||
sprintf (tmp_str, " mm_statgen\n");
|
||||
sprintf (tmp_str, "%sProgram for analyze molecular dynamic trajectories\n", tmp_str);
|
||||
sprintf (tmp_str, "%sVersion : 1.1.1 License : GPL\n", tmp_str);
|
||||
sprintf (tmp_str, "%s Evgeniy Alekseev aka arcanis\n", tmp_str);
|
||||
sprintf (tmp_str, "%s E-mail : esalexeev@gmail.com\n\n", tmp_str);
|
||||
sprintf (tmp_str, "%sUsage:\n", tmp_str);
|
||||
sprintf (tmp_str, "%smm_statgen -i INPUT -s FIRST,LAST -c X,Y,Z -a ... -r ... -o OUTPUT [ -g DEPTH ]\n", tmp_str);
|
||||
sprintf (tmp_str, "%s [ -l LOGFILE ] [ -q ] [ -h ]\n\n", tmp_str);
|
||||
sprintf (tmp_str, "%sParametrs:\n", tmp_str);
|
||||
sprintf (tmp_str, "%s -i - mask of input files\n", tmp_str);
|
||||
sprintf (tmp_str, "%s -s - trajectory steps (integer)\n", tmp_str);
|
||||
sprintf (tmp_str, "%s -c - cell size (float), A\n", tmp_str);
|
||||
sprintf (tmp_str, "%s -a - atom types (integer). Format: 'ATOM1' or 'ATOM1,ATOM2' or etc\n", tmp_str);
|
||||
sprintf (tmp_str, "%s -r - criteria (float), A. Format: '0-0:2.4,0-1:3.0' means 0-0-interaction\n", tmp_str);
|
||||
sprintf (tmp_str, "%s (<2.4 A) and 0-1 (<3.0) are needed. This flag can be used multiple times\n", tmp_str);
|
||||
sprintf (tmp_str, "%s -o - output file name\n", tmp_str);
|
||||
sprintf (tmp_str, "%s -g - check graph isomorphism. DEPTH is max depth for check cycles (>= 3)\n", tmp_str);
|
||||
sprintf (tmp_str, "%s -l - log enable\n", tmp_str);
|
||||
sprintf (tmp_str, "%s -q - quiet enable\n", tmp_str);
|
||||
sprintf (tmp_str, "%s -h - show this help and exit\n", tmp_str);
|
||||
fputs (tmp_str, stdout);
|
||||
return 0;
|
||||
}
|
||||
else if ((argv[i][0] == '-') && (argv[i][1] == 'i') && (argv[i][2] == '\0'))
|
||||
// mask of input files
|
||||
{
|
||||
strcpy (input, argv[i+1]);
|
||||
i++;
|
||||
}
|
||||
else if ((argv[i][0] == '-') && (argv[i][1] == 's') && (argv[i][2] == '\0'))
|
||||
// steps
|
||||
{
|
||||
sscanf (argv[i+1], "%i,%i", &from, &to);
|
||||
if (from > to)
|
||||
{
|
||||
to += from;
|
||||
from = to - from;
|
||||
to -= from;
|
||||
}
|
||||
step = to - from + 1;
|
||||
i++;
|
||||
}
|
||||
else if ((argv[i][0] == '-') && (argv[i][1] == 'c') && (argv[i][2] == '\0'))
|
||||
// cell size
|
||||
{
|
||||
sscanf (argv[i+1], "%f,%f,%f", &cell[0], &cell[1], &cell[2]);
|
||||
i++;
|
||||
}
|
||||
else if ((argv[i][0] == '-') && (argv[i][1] == 'a') && (argv[i][2] == '\0'))
|
||||
// atom types
|
||||
{
|
||||
type_inter = 1;
|
||||
for (j=0; j<strlen(argv[i+1]); j++)
|
||||
if (argv[i+1][j] == ',')
|
||||
type_inter++;
|
||||
|
||||
label_atom = (int *) malloc (type_inter * sizeof (int));
|
||||
if (label_atom == NULL)
|
||||
return 1;
|
||||
switch (type_inter)
|
||||
{
|
||||
case 1:
|
||||
sscanf (argv[i+1], "%i", &label_atom[0]);
|
||||
break;
|
||||
case 2:
|
||||
sscanf (argv[i+1], "%i,%i", &label_atom[0], &label_atom[1]);
|
||||
break;
|
||||
case 3:
|
||||
sscanf (argv[i+1], "%i,%i,%i", &label_atom[0], &label_atom[1], &label_atom[2]);
|
||||
break;
|
||||
case 4:
|
||||
sscanf (argv[i+1], "%i,%i,%i,%i", &label_atom[0], &label_atom[1], &label_atom[2], &label_atom[3]);
|
||||
break;
|
||||
}
|
||||
|
||||
i++;
|
||||
}
|
||||
else if ((argv[i][0] == '-') && (argv[i][1] == 'r') && (argv[i][2] == '\0'))
|
||||
// criteria
|
||||
{
|
||||
index = 0;
|
||||
sscanf (&argv[i+1][index], "%i-%i:%f%s", &label[0], &label[1], &label_fl, tmp_str);
|
||||
crit[16*num_of_inter+4*label[0]+label[1]] = label_fl;
|
||||
crit[16*num_of_inter+4*label[1]+label[0]] = label_fl;
|
||||
for (j=index; j<strlen(argv[i+1]); j++)
|
||||
if (argv[i+1][j] == ',')
|
||||
{
|
||||
index = j+1;
|
||||
sscanf (&argv[i+1][index], "%i-%i:%f%s", &label[0], &label[1], &label_fl, tmp_str);
|
||||
crit[16*num_of_inter+4*label[0]+label[1]] = label_fl;
|
||||
crit[16*num_of_inter+4*label[1]+label[0]] = label_fl;
|
||||
}
|
||||
|
||||
num_of_inter++;
|
||||
i++;
|
||||
}
|
||||
else if ((argv[i][0] == '-') && (argv[i][1] == 'o') && (argv[i][2] == '\0'))
|
||||
// output file
|
||||
{
|
||||
strcpy (output, argv[i+1]);
|
||||
i++;
|
||||
}
|
||||
else if ((argv[i][0] == '-') && (argv[i][1] == 'g') && (argv[i][2] == '\0'))
|
||||
// graph isomorphism scan
|
||||
{
|
||||
sscanf (argv[i+1], "%i", &max_depth);
|
||||
i++;
|
||||
}
|
||||
else if ((argv[i][0] == '-') && (argv[i][1] == 'l') && (argv[i][2] == '\0'))
|
||||
// log mode
|
||||
{
|
||||
log = 1;
|
||||
strcpy (logfile, argv[i+1]);
|
||||
i++;
|
||||
}
|
||||
else if ((argv[i][0] == '-') && (argv[i][1] == 'q') && (argv[i][2] == '\0'))
|
||||
// quiet mode
|
||||
{
|
||||
quiet = 1;
|
||||
}
|
||||
else
|
||||
// unknown flag
|
||||
{
|
||||
return 4;
|
||||
}
|
||||
}
|
||||
|
||||
if (log == 1)
|
||||
f_log = fopen (logfile, "w");
|
||||
|
||||
print_message (quiet, stdout, log, f_log, 0, argv[0]);
|
||||
print_message (quiet, stdout, log, f_log, 1, argv[0]);
|
||||
|
||||
// error checking
|
||||
error = error_checking (cell, from, input, max_depth, num_of_inter, output, to,
|
||||
type_inter);
|
||||
if (error != 0)
|
||||
{
|
||||
print_message (quiet, stderr, log, f_log, 17, argv[0]);
|
||||
return 1;
|
||||
}
|
||||
|
||||
print_message (quiet, stdout, log, f_log, 2, argv[0]);
|
||||
|
||||
// processing
|
||||
// initial variables
|
||||
sprintf (filename, "%s.%03i", input, from);
|
||||
print_message (quiet, stdout, log, f_log, 3, filename);
|
||||
f_inp = fopen (filename, "r");
|
||||
if (f_inp == NULL)
|
||||
{
|
||||
print_message (quiet, stderr, log, f_log, 18, filename);
|
||||
return 2;
|
||||
}
|
||||
fscanf (f_inp, "%i", &num_atoms);
|
||||
fclose (f_inp);
|
||||
coords = (float *) malloc (3 * 8 * num_atoms * sizeof (float));
|
||||
label_mol = (int *) malloc (8 * num_atoms * sizeof (int));
|
||||
true_label_mol = (int *) malloc (num_atoms * sizeof (int));
|
||||
type_agl = (int *) malloc ((max_depth + 2) * sizeof (int));
|
||||
type_atoms = (int *) malloc (8 * num_atoms * sizeof (int));
|
||||
// temporary declaration of variables
|
||||
agl = (int *) malloc (2 * 2 * sizeof (int));
|
||||
connect = (int *) malloc (2 * 2 * sizeof (int));
|
||||
num_mol_agl = (int *) malloc (2 * sizeof (int));
|
||||
stat = (int *) malloc (2 * sizeof (int));
|
||||
stat_all = (int *) malloc (2 * sizeof (int));
|
||||
// error checking
|
||||
if ((coords == NULL) ||
|
||||
(label_mol == NULL) ||
|
||||
(true_label_mol == NULL) ||
|
||||
(type_agl == NULL) ||
|
||||
(type_atoms == NULL) ||
|
||||
(agl == NULL) ||
|
||||
(connect == NULL) ||
|
||||
(num_mol_agl == NULL) ||
|
||||
(stat == NULL) ||
|
||||
(stat_all == NULL))
|
||||
{
|
||||
print_message (quiet, stderr, log, f_log, 19, argv[0]);
|
||||
return 3;
|
||||
}
|
||||
// set type_agl to zero
|
||||
for (i=0; i<max_depth+2; i++)
|
||||
type_agl[i] = 0;
|
||||
sprintf (tmp_str, "%6cOutput file: '%s';\n%6cLog: %i;\n%6cQuiet: %i;\n\
|
||||
%6cMask: %s;\n%6cFirst step: %i;\n%6cLast step: %i;\n%6cCell size: %.4f, %.4f, %.4f;\n\
|
||||
%6cSelect atoms: %i", ' ', output, ' ', log, ' ', quiet, ' ', input, ' ', from,
|
||||
' ' , to, ' ', cell[0], cell[1], cell[2], ' ' , label_atom[0]);
|
||||
for (i=1; i<type_inter; i++)
|
||||
sprintf (tmp_str, "%s,%i", tmp_str, label_atom[i]);
|
||||
sprintf (tmp_str, "%s;\n", tmp_str);
|
||||
for (i=0; i<num_of_inter; i++)
|
||||
{
|
||||
sprintf (tmp_str, "%s%6cInteraction: ", tmp_str, ' ');
|
||||
for (j=0; j<16; j++)
|
||||
if ((crit[16*i+j] != 0.0) &&
|
||||
((j != 4) && (j != 8) && (j != 9) && (j != 12) && (j != 13) && (j != 14)))
|
||||
sprintf (tmp_str, "%s%i-%i:%4.2f,", tmp_str, j/4, j%4, crit[16*i+j]);
|
||||
sprintf (tmp_str, "%s;\n", tmp_str);
|
||||
}
|
||||
sprintf (tmp_str, "%s%6cIsomorphism check: %i\n", tmp_str, ' ', max_depth);
|
||||
print_message (quiet, stdout, log, f_log, 5, tmp_str);
|
||||
|
||||
// head
|
||||
printing_head (output, log, quiet, input, from, to, cell, type_inter, label_atom,
|
||||
num_of_inter, crit, max_depth);
|
||||
|
||||
// main cycle
|
||||
print_message (quiet, stdout, log, f_log, 6, argv[0]);
|
||||
for (i=from; i<to+1; i++)
|
||||
{
|
||||
// reading coordinates
|
||||
sprintf (filename, "%s.%03i", input, i);
|
||||
print_message (quiet, stdout, log, f_log, 7, filename);
|
||||
error = reading_coords (0, filename, type_inter, label_atom, cell, &num_mol,
|
||||
&num_atoms, true_label_mol, label_mol, type_atoms,
|
||||
coords, tmp_str);
|
||||
if (error == 0)
|
||||
{
|
||||
sprintf (tmp_str, "%6cNumber of molecules: %i; %6cNumber of atoms: %i\n",
|
||||
' ', num_mol, ' ', num_atoms);
|
||||
print_message (quiet, stdout, log, f_log, 8, tmp_str);
|
||||
}
|
||||
|
||||
// resize dynamic arrays
|
||||
agl = (int *) realloc (agl, num_mol * num_mol * sizeof (int));
|
||||
connect = (int *) realloc (connect, num_mol * num_mol * sizeof (int));
|
||||
num_mol_agl = (int *) realloc (num_mol_agl, num_mol * sizeof (int));
|
||||
stat = (int *) realloc (stat, num_mol * sizeof (int));
|
||||
if (i == from)
|
||||
{
|
||||
stat_all = (int *) realloc (stat_all, num_mol * sizeof (int));
|
||||
for (j=0; j<num_mol; j++)
|
||||
stat_all[j] = 0;
|
||||
}
|
||||
// error checking
|
||||
if ((agl == NULL) ||
|
||||
(connect == NULL) ||
|
||||
(num_mol_agl == NULL) ||
|
||||
(stat == NULL) ||
|
||||
(stat_all == NULL))
|
||||
{
|
||||
print_message (quiet, stderr, log, f_log, 19, argv[0]);
|
||||
return 3;
|
||||
}
|
||||
print_message (quiet, stdout, log, f_log, 9, argv[0]);
|
||||
|
||||
// analyze
|
||||
if (error == 0)
|
||||
{
|
||||
error = 1;
|
||||
error = create_matrix (num_mol, num_atoms, label_mol, type_atoms, coords,
|
||||
num_of_inter, crit, connect);
|
||||
}
|
||||
if (error == 0)
|
||||
{
|
||||
print_message (quiet, stdout, log, f_log, 10, argv[0]);
|
||||
error = 1;
|
||||
error = proc_matrix (num_mol, connect, num_mol_agl, agl, stat, stat_all);
|
||||
}
|
||||
if (error == 0)
|
||||
{
|
||||
print_message (quiet, stdout, log, f_log, 11, argv[0]);
|
||||
error = printing_agl (filename, output, connect, num_mol, true_label_mol,
|
||||
num_mol_agl, agl, stat, max_depth, type_agl);
|
||||
}
|
||||
if (error == 0)
|
||||
print_message (quiet, stdout, log, f_log, 12, output);
|
||||
}
|
||||
|
||||
print_message (quiet, stdout, log, f_log, 13, argv[0]);
|
||||
print_message (quiet, stdout, log, f_log, 14, output);
|
||||
// tail
|
||||
summary_statistic (output, step, num_mol, max_depth, type_agl, stat_all);
|
||||
|
||||
print_message (quiet, stdout, log, f_log, 15, argv[0]);
|
||||
// free memory
|
||||
free (agl);
|
||||
free (connect);
|
||||
free (coords);
|
||||
free (crit);
|
||||
free (label_mol);
|
||||
free (num_mol_agl);
|
||||
free (stat);
|
||||
free (stat_all);
|
||||
free (true_label_mol);
|
||||
free (type_agl);
|
||||
free (type_atoms);
|
||||
|
||||
print_message (quiet, stdout, log, f_log, 16, argv[0]);
|
||||
|
||||
if (log == 1)
|
||||
fclose (f_log);
|
||||
return 0;
|
||||
}
|
||||
Reference in New Issue
Block a user