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fixed statgen

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arcan1s
2014-01-28 05:34:53 +04:00
parent 30630ca541
commit 26fc6b9e7e
7 changed files with 184 additions and 186 deletions
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110
mathmech/statgen/src/add_main.c
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@ -4,47 +4,23 @@
#include <stdio.h>
#include "add_main.h"
#include <version.h>
#include <mathmech/messages.h>
#include <mathmech/var_types.h>
/**
* @fn error_checking
*/
int error_checking (const float *cell, const int from, const char *input,
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
* @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
* @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'
* @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
*/
int error_checking (const system_info _system_info, const char *input, const int max_depth,
const int num_of_inter, const char *output, const int type_inter)
{
if ((type_inter == 0) || (type_inter > 4))
return 11;
if ((cell[0] == 0.0) || (cell[1] == 0.0) || (cell[2] == 0.0))
if ((_system_info.cell[0] == 0.0) || (_system_info.cell[1] == 0.0) || (_system_info.cell[2] == 0.0))
return 12;
if ((to == -1) || (from == -1))
if ((_system_info.to == -1) || (_system_info.from == -1))
return 13;
if (num_of_inter == 0)
return 14;
@ -63,31 +39,9 @@ int error_checking (const float *cell, const int from, const char *input,
* @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 char *input, const system_info _system_info,
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;
@ -97,8 +51,9 @@ int printing_head (const char *output, const int log, const int quiet,
fprintf (f_out, "CONFIGURATION\n");
fprintf (f_out, "LOG=%i\nQUIET=%i\n", log, quiet);
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]);
fprintf (f_out, "MASK=%s\nFIRST=%i\nLAST=%i\n", input, _system_info.from, _system_info.to);
fprintf (f_out, "CELL=%.4f,%.4f,%.4f\n", _system_info.cell[0], _system_info.cell[1],
_system_info.cell[2]);
fprintf (f_out, "ATOMS=%i", label_atom[0]);
for (i=1; i<type_inter; i++)
fprintf (f_out, ",%i", label_atom[i]);
@ -126,21 +81,6 @@ int printing_head (const char *output, const int log, const int quiet,
*/
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);
@ -154,40 +94,20 @@ int print_message (const int quiet, FILE *std_output, const int log, FILE *f_log
/**
* @fn set_defaults
*/
int set_defaults (float *cell, int *from, char *input, int *log, int *max_depth,
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 set_defaults (system_info *_system_info, char *input, int *log, int *max_depth,
int *num_of_inter, char *output, int *type_inter, int *quiet)
{
int i;
for (i=0; i<3; i++)
cell[i] = 0.0;
*from = -1;
(*_system_info).cell[i] = 0.0;
(*_system_info).from = -1;
input[0] = '#';
*log = 0;
*max_depth = 0;
*num_of_inter = 0;
output[0] = '#';
*to = -1;
(*_system_info).to = -1;
*type_inter = 0;
*quiet = 0;