42 |
|
|
43 |
|
if (!ifs.getline(buffer,BUFF_SIZE)) |
44 |
|
{ |
45 |
< |
obErrorLog.ThrowError(__FUNCTION__, |
45 |
> |
obErrorLog.ThrowError(__func__, |
46 |
|
"Problems reading an XYZ file: Cannot read the first line.", obWarning); |
47 |
|
return(false); |
48 |
|
} |
49 |
|
|
50 |
|
if (sscanf(buffer, "%d", &natoms) == 0 || !natoms) |
51 |
|
{ |
52 |
< |
obErrorLog.ThrowError(__FUNCTION__, |
52 |
> |
obErrorLog.ThrowError(__func__, |
53 |
|
"Problems reading an XYZ file: The first line must contain the number of atoms.", obWarning); |
54 |
|
return(false); |
55 |
|
} |
61 |
|
// empty. Otherwise, use the title given by the calling function. |
62 |
|
if (!ifs.getline(buffer,BUFF_SIZE)) |
63 |
|
{ |
64 |
< |
obErrorLog.ThrowError(__FUNCTION__, |
64 |
> |
obErrorLog.ThrowError(__func__, |
65 |
|
"Problems reading an XYZ file: Could not read the second line (title/comments).", obWarning); |
66 |
|
return(false); |
67 |
|
} |
84 |
|
<< " According to line one, there should be " << natoms |
85 |
|
<< " atoms, and therefore " << natoms+2 << " lines in the file."; |
86 |
|
|
87 |
< |
obErrorLog.ThrowError(__FUNCTION__, errorMsg.str() , obWarning); |
87 |
> |
obErrorLog.ThrowError(__func__, errorMsg.str() , obWarning); |
88 |
|
return(false); |
89 |
|
} |
90 |
|
tokenize(vs,buffer); |
91 |
< |
if (vs.size() != 4) |
91 |
> |
if (vs.size() < 4) |
92 |
|
{ |
93 |
|
errorMsg << "Problems reading an XYZ file: " |
94 |
|
<< "Could not read line #" << i+2 << "." << endl |
96 |
|
<< "According to the specifications, this line should contain exactly 4 entries, separated by white space." << endl |
97 |
|
<< "However, OpenBabel found " << vs.size() << " items."; |
98 |
|
|
99 |
< |
obErrorLog.ThrowError(__FUNCTION__, errorMsg.str() , obWarning); |
99 |
> |
obErrorLog.ThrowError(__func__, errorMsg.str() , obWarning); |
100 |
|
return(false); |
101 |
|
} |
102 |
|
|
124 |
|
<< "According to the specifications, this line should contain exactly 4 entries, separated by white space." << endl |
125 |
|
<< "OpenBabel could not interpret item #1 as a number."; |
126 |
|
|
127 |
< |
obErrorLog.ThrowError(__FUNCTION__, errorMsg.str() , obWarning); |
127 |
> |
obErrorLog.ThrowError(__func__, errorMsg.str() , obWarning); |
128 |
|
return(false); |
129 |
|
} |
130 |
|
double y = strtod((char*)vs[2].c_str(),&endptr); |
136 |
|
<< "According to the specifications, this line should contain exactly 4 entries, separated by white space." << endl |
137 |
|
<< "OpenBabel could not interpret item #2 as a number."; |
138 |
|
|
139 |
< |
obErrorLog.ThrowError(__FUNCTION__, errorMsg.str() , obWarning); |
139 |
> |
obErrorLog.ThrowError(__func__, errorMsg.str() , obWarning); |
140 |
|
return(false); |
141 |
|
} |
142 |
|
double z = strtod((char*)vs[3].c_str(),&endptr); |
148 |
|
<< "According to the specifications, this line should contain exactly 4 entries, separated by white space." << endl |
149 |
|
<< "OpenBabel could not interpret item #3 as a number."; |
150 |
|
|
151 |
< |
obErrorLog.ThrowError(__FUNCTION__, errorMsg.str() , obWarning); |
151 |
> |
obErrorLog.ThrowError(__func__, errorMsg.str() , obWarning); |
152 |
|
return(false); |
153 |
|
} |
154 |
|
atom->SetVector(x,y,z); //set coordinates |