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Add basic tests for reading/writing structure files
[alexxy/gromacs.git]
/
src
/
gromacs
/
fileio
/
confio.cpp
diff --git
a/src/gromacs/fileio/confio.cpp
b/src/gromacs/fileio/confio.cpp
index e7fbebf33306184f3082ea0796338ffb4197c688..6a022edff834039381419265552dcc40545af954 100644
(file)
--- a/
src/gromacs/fileio/confio.cpp
+++ b/
src/gromacs/fileio/confio.cpp
@@
-599,7
+599,7
@@
const char *esp_prop[espNR] = {
"molecule"
};
"molecule"
};
-static void read_espresso_conf(const char *infile,
+static void read_espresso_conf(const char *infile,
char *title,
t_atoms *atoms, rvec x[], rvec *v, matrix box)
{
t_symtab *symtab = NULL;
t_atoms *atoms, rvec x[], rvec *v, matrix box)
{
t_symtab *symtab = NULL;
@@
-615,6
+615,8
@@
static void read_espresso_conf(const char *infile,
snew(symtab, 1);
open_symtab(symtab);
}
snew(symtab, 1);
open_symtab(symtab);
}
+ // TODO: The code does not understand titles it writes...
+ title[0] = '\0';
clear_mat(box);
clear_mat(box);
@@
-1681,7
+1683,7
@@
void read_stx_conf(const char *infile, char *title, t_atoms *atoms,
read_pdb_conf(infile, title, atoms, x, ePBC, box, TRUE, NULL);
break;
case efESP:
read_pdb_conf(infile, title, atoms, x, ePBC, box, TRUE, NULL);
break;
case efESP:
- read_espresso_conf(infile, atoms, x, v, box);
+ read_espresso_conf(infile,
title,
atoms, x, v, box);
break;
case efTPR:
snew(mtop, 1);
break;
case efTPR:
snew(mtop, 1);