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Release envir-1.0.1

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* edited shared library
- deleted binary file and archive
This commit is contained in:
arcan1s
2013-07-24 18:04:32 +04:00
parent 69d9cf2936
commit 815fce8045
32 changed files with 4908 additions and 256 deletions
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2
statgen/README
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@ -17,5 +17,3 @@ Parametrs:
-l - log enable
-q - quiet enable
-h - show this help and exit

5
statgen/include/statgen/coords.h
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@ -1,7 +1,8 @@
#ifndef COORDS_H
#define COORDS_H
int reading_coords (const char *, const int, const int *, const float *, int *,
int *, int *, int *, int *, float *);
int reading_coords (const int, const char *, const int, const int *,
const float *, int *, int *, int *, int *, int *, float *,
char *);
#endif /* COORDS_H */

3
statgen/src/add_main.c
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@ -2,7 +2,6 @@
*/
#include <stdio.h>
#include <string.h>
// #include "messages.h"
@ -70,7 +69,7 @@ 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)
{
if (quiet != 1)
if ((quiet != 1) && (std_output != stderr))
message (0, mode, str, std_output);
if (log == 1)
message (1, mode, str, f_log);

53
statgen/src/coords.c
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@ -1,19 +1,19 @@
/* Library for reading coordinates from input file
*
* Usage:
* reading_coords (filename, type_interaction, labels, cell,
* &number_of_molecules, &number_of_atoms, true_label_molecule, label_molecule,
* type_atoms, coords)
* reading_coords (mode, filename, type_interaction, labels,
* cell, &number_of_molecules, &number_of_atoms, true_label_molecule,
* label_molecule, type_atoms, coords, char_type_atoms)
*/
#include <stdio.h>
#include <stdlib.h>
int reading_coords (const char *filename, const int type_inter,
int reading_coords (const int mode, const char *filename, const int type_inter,
const int *label_atom, const float *cell, int *num_mol,
int *num_atoms, int *true_label_mol, int *label_mol,
int *type_atoms, float *coords)
int *type_atoms, float *coords, char *ch_type_atoms)
/* filename - name of file with coordinates
* type_inter - type interaction (number of molecules for interaction)
* label_atom - types of atom for interaction
@ -24,11 +24,12 @@ int reading_coords (const char *filename, const int type_inter,
* label_mol - massive of numbers of molecule for atoms
* type_atoms - massive of atom types for atoms
* coords - massive of coordinates
* ch_type_atoms - massive of char types for atoms
*/
{
char at_symb[32], file_string[256];
int atoms, cur_at_num, cur_at_type, cur_mol, i, j, tr_num_atoms, ref_mol, x, y;
float cur_coords[3], not_tr_coords[750000], ref[3];
float cur_coords[3], *not_tr_coords, ref[3];
FILE *inp;
/* cur_*, at_symb - temp variables
* file_string - temp string variable
@ -50,6 +51,7 @@ int reading_coords (const char *filename, const int type_inter,
ref_mol = -1;
fscanf (inp, "%i", &atoms);
not_tr_coords = (float *) malloc (3 * atoms * sizeof (float));
fgets (file_string, 256, inp);
for (i=0; i<atoms; i++)
{
@ -57,12 +59,36 @@ int reading_coords (const char *filename, const int type_inter,
sscanf (file_string, "%i%s%f%f%f%i%i", &cur_at_num, at_symb, &cur_coords[0],
&cur_coords[1], &cur_coords[2], &cur_at_type, &cur_mol);
for (j=0; j<type_inter; j++)
if (cur_at_type == label_atom[j])
{
switch (mode)
{
case 0:
// for statgen
for (j=0; j<type_inter; j++)
if (cur_at_type == label_atom[j])
{
not_tr_coords[3**num_atoms+0] = cur_coords[0];
not_tr_coords[3**num_atoms+1] = cur_coords[1];
not_tr_coords[3**num_atoms+2] = cur_coords[2];
if (ref_mol != cur_mol)
{
ref_mol = cur_mol;
true_label_mol[*num_mol] = ref_mol;
*num_mol = *num_mol + 1;
}
label_mol[*num_atoms] = *num_mol - 1;
type_atoms[*num_atoms] = j;
*num_atoms = *num_atoms + 1;
}
break;
case 1:
// for envir
not_tr_coords[3**num_atoms+0] = cur_coords[0];
not_tr_coords[3**num_atoms+1] = cur_coords[1];
not_tr_coords[3**num_atoms+2] = cur_coords[2];
ch_type_atoms[2**num_atoms+0] = at_symb[0];
ch_type_atoms[2**num_atoms+1] = at_symb[1];
if (ref_mol != cur_mol)
{
@ -74,7 +100,9 @@ int reading_coords (const char *filename, const int type_inter,
type_atoms[*num_atoms] = j;
*num_atoms = *num_atoms + 1;
}
break;
default: return 1;
}
}
fclose (inp);
@ -87,7 +115,7 @@ int reading_coords (const char *filename, const int type_inter,
// Assign initial value to reference coordinates
ref_mol = label_mol[0];
for (i=0; i<3; i++)
ref[i] = coords[i];
ref[i] = coords[3*0+i];
for (i=0; i<*num_atoms; i++)
{
@ -278,5 +306,8 @@ int reading_coords (const char *filename, const int type_inter,
}
}
// free memory
free (not_tr_coords);
return 0;
}

29
statgen/src/main.c
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@ -208,10 +208,7 @@ int main (int argc, char *argv[])
type_inter);
if (error != 0)
{
sprintf (tmp_str, "Something wrong (error code: %i)!\nSee 'statgen -h' for more details\n", error);
fputs (tmp_str, stderr);
if (log == 1)
fputs (tmp_str, f_log);
print_message (quiet, stderr, log, f_log, 17, argv[0]);
return 1;
}
@ -230,17 +227,14 @@ int main (int argc, char *argv[])
f_inp = fopen (filename, "r");
if (f_inp == NULL)
{
sprintf (tmp_str, "\nFile '%s' not found\nError", filename);
fputs (tmp_str, stderr);
if (log == 1)
fputs (tmp_str, f_log);
print_message (quiet, stderr, log, f_log, 18, filename);
return 1;
}
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 (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
@ -261,10 +255,7 @@ int main (int argc, char *argv[])
(stat == NULL) ||
(stat_all == NULL))
{
sprintf (tmp_str, "\nMemory error (error code: 17)\n");
fputs (tmp_str, stderr);
if (log == 1)
fputs (tmp_str, f_log);
print_message (quiet, stderr, log, f_log, 19, argv[0]);
return 17;
}
// set type_agl to zero
@ -303,12 +294,13 @@ int main (int argc, char *argv[])
filename[k+3] = conv (i, 1);
filename[k+4] = '\0';
print_message (quiet, stdout, log, f_log, 7, filename);
error = reading_coords (filename, type_inter, label_atom, cell, &num_mol,
&num_atoms, true_label_mol, label_mol, type_atoms, coords);
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 != 1)
{
sprintf (tmp_str, "%6cNumber of molecules: %i; %6cNumber of atoms: %i\n",
' ', num_mol, ' ', num_atoms);
' ', num_mol, ' ', num_atoms);
print_message (quiet, stdout, log, f_log, 8, tmp_str);
}
@ -330,10 +322,7 @@ int main (int argc, char *argv[])
(stat == NULL) ||
(stat_all == NULL))
{
sprintf (tmp_str, "\nMemory error (error code: 18)\n");
fputs (tmp_str, stderr);
if (log == 1)
fputs (tmp_str, f_log);
print_message (quiet, stderr, log, f_log, 19, argv[0]);
return 18;
}
print_message (quiet, stdout, log, f_log, 9, argv[0]);

15
statgen/src/messages.c
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@ -77,6 +77,21 @@ int message (const int log, const int mode, const char *text, FILE *output)
case 16:
sprintf (out, "Exiting without errors\n");
break;
case 17:
sprintf (out, "Something wrong!\nSee '%s -h' for more details\n", text);
break;
case 18:
sprintf (out, "File '%s' not found\nError\n", text);
break;
case 19:
sprintf (out, "Memory error\n");
break;
case 20:
sprintf (out, "%6cCenter of molecules was set successfully\n", ' ');
break;
case 21:
sprintf (out, "%6cEnvironment was selected successfully\n", ' ');
break;
}
fputs (out, output);

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statgen/statgen-1.0.1.tar.xz
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statgen/statgen.exe
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