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128 lines
3.4 KiB
C
128 lines
3.4 KiB
C
/*
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* ----------------------------------------------------------------------------
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* "THE BEER-WARE LICENSE" (Revision 42):
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* Evgeniy Alekseev wrote this file. As long as you retain this notice you
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* can do whatever you want with this stuff. If we meet some day, and you think
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* this stuff is worth it, you can buy me a beer in return
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* ----------------------------------------------------------------------------
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*/
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/**
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* @file add_main.c
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* Source code of statgen
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* @author Evgeniy Alekseev (arcanis)
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* @copyright Beerware
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* @bug No known bugs
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*/
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#include <stdio.h>
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#include "add_main.h"
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#include <version.h>
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#include <mathmech/messages.h>
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#include <mathmech/var_types.h>
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/**
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* @fn error_checking
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*/
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int error_checking (const system_info _system_info, const char *input, const int max_depth,
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const int num_of_inter, const char *output, 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 ((_system_info.cell[0] == 0.0) || (_system_info.cell[1] == 0.0) || (_system_info.cell[2] == 0.0))
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return 12;
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if ((_system_info.to == -1) || (_system_info.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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/**
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* @fn printing_head
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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 system_info _system_info,
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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.%s\n\n", PROJ_VERSION);
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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, _system_info.from, _system_info.to);
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fprintf (f_out, "CELL=%.4f,%.4f,%.4f\n", _system_info.cell[0], _system_info.cell[1],
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_system_info.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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/**
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* @fn print_message
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*/
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int print_message (const int quiet, FILE *std_output, const int log, FILE *f_log,
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const int mode, const char *str)
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{
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if ((quiet != 1) && (std_output != stderr))
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message (0, mode, str, std_output);
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if (log == 1)
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message (1, mode, str, f_log);
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return 0;
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}
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/**
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* @fn set_defaults
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*/
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int set_defaults (system_info *_system_info, char *input, int *log, int *max_depth,
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int *num_of_inter, char *output, 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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(*_system_info).cell[i] = 0.0;
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(*_system_info).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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(*_system_info).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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