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fix #1

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some edit of python files
This commit is contained in:
arcan1s
2014-12-06 01:07:15 +03:00
parent f7e9ea8049
commit 7f328e7746
2 changed files with 6 additions and 6 deletions
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6
mathmech/radf/src/main.c
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@ -248,12 +248,12 @@ int main(int argc, char *argv[])
_atom_info = (atom_info *) malloc (8 * _system_info.num_atoms * sizeof (atom_info)); _atom_info = (atom_info *) malloc (8 * _system_info.num_atoms * sizeof (atom_info));
if (mode == 2) if (mode == 2)
{ {
i = (_radf_info.r_max - _radf_info.r_min) / _radf_info.r_step; i = 1 + (_radf_info.r_max - _radf_info.r_min) / _radf_info.r_step;
j = (_radf_info.ang_max - _radf_info.ang_min) / _radf_info.ang_step; j = 1 + (_radf_info.ang_max - _radf_info.ang_min) / _radf_info.ang_step;
i *= j; i *= j;
} }
else else
i = (_radf_info.r_max - _radf_info.r_min) / _radf_info.r_step; i = 1 + (_radf_info.r_max - _radf_info.r_min) / _radf_info.r_step;
radf = (int *) malloc (i * sizeof (int)); radf = (int *) malloc (i * sizeof (int));
for (j=0; j<i; j++) for (j=0; j<i; j++)
radf[j] = 0; radf[j] = 0;

6
xvg2csv/xvg2csv.py
View File

@ -27,7 +27,7 @@ def defineType(file):
if (line[0] == '@') and (line.find("title") > -1): if (line[0] == '@') and (line.find("title") > -1):
if (line.find("RMSD") > -1): if (line.find("RMSD") > -1):
type = "rmsd" type = "rmsd"
elif (line.find("distance") > -1): elif (line.find("istance") > -1):
type = "dist" type = "dist"
elif (line.find("Angle") > -1): elif (line.find("Angle") > -1):
type = "angl" type = "angl"
@ -230,9 +230,9 @@ if __name__ == "__main__":
help = 'Do not create *.csv file', action = 'store_true', default = False) help = 'Do not create *.csv file', action = 'store_true', default = False)
parser.add_argument('-nq', '--noqti', dest = 'noqti', parser.add_argument('-nq', '--noqti', dest = 'noqti',
help = 'Do not create *.qti file', action = 'store_true', default = False) help = 'Do not create *.qti file', action = 'store_true', default = False)
parser.add_argument('-t', '--time', dest = 'time', parser.add_argument('-t', '--time', dest = 'time', type = int,
help = 'Averaging time', action = 'store', default = 1) help = 'Averaging time', action = 'store', default = 1)
parser.add_argument('-s', '--step', dest = 'step', parser.add_argument('-s', '--step', dest = 'step', type = float,
help = 'Time step', action = 'store', default = 1.0) help = 'Time step', action = 'store', default = 1.0)
args = parser.parse_args() args = parser.parse_args()