52 |
|
OBAtomTyper::OBAtomTyper() |
53 |
|
{ |
54 |
|
_init = false; |
55 |
< |
_dir = BABEL_DATADIR; |
56 |
< |
_envvar = "BABEL_DATADIR"; |
55 |
> |
STR_DEFINE(_dir, FRC_PATH); |
56 |
> |
_envvar = "FORCE_PARAM_PATH"; |
57 |
|
_filename = "atomtyp.txt"; |
58 |
|
_subdir = "data"; |
59 |
|
_dataptr = AtomTypeData; |
69 |
|
tokenize(vs,buffer); |
70 |
|
if (vs.empty() || vs.size() < 3) |
71 |
|
{ |
72 |
< |
obErrorLog.ThrowError(__FUNCTION__, " Could not parse INTHYB line in atom type table from atomtyp.txt", obInfo); |
72 |
> |
obErrorLog.ThrowError(__func__, " Could not parse INTHYB line in atom type table from atomtyp.txt", obInfo); |
73 |
|
return; |
74 |
|
} |
75 |
|
|
80 |
|
{ |
81 |
|
delete sp; |
82 |
|
sp = NULL; |
83 |
< |
obErrorLog.ThrowError(__FUNCTION__, " Could not parse INTHYB line in atom type table from atomtyp.txt", obInfo); |
83 |
> |
obErrorLog.ThrowError(__func__, " Could not parse INTHYB line in atom type table from atomtyp.txt", obInfo); |
84 |
|
return; |
85 |
|
} |
86 |
|
} |
89 |
|
tokenize(vs,buffer); |
90 |
|
if (vs.empty() || vs.size() < 3) |
91 |
|
{ |
92 |
< |
obErrorLog.ThrowError(__FUNCTION__, " Could not parse IMPVAL line in atom type table from atomtyp.txt", obInfo); |
92 |
> |
obErrorLog.ThrowError(__func__, " Could not parse IMPVAL line in atom type table from atomtyp.txt", obInfo); |
93 |
|
return; |
94 |
|
} |
95 |
|
|
98 |
|
_vimpval.push_back(pair<OBSmartsPattern*,int> (sp,atoi((char*)vs[2].c_str()))); |
99 |
|
else |
100 |
|
{ |
101 |
< |
obErrorLog.ThrowError(__FUNCTION__, " Could not parse IMPVAL line in atom type table from atomtyp.txt", obInfo); |
101 |
> |
obErrorLog.ThrowError(__func__, " Could not parse IMPVAL line in atom type table from atomtyp.txt", obInfo); |
102 |
|
delete sp; |
103 |
|
sp = NULL; |
104 |
|
return; |
109 |
|
tokenize(vs,buffer); |
110 |
|
if (vs.empty() || vs.size() < 3) |
111 |
|
{ |
112 |
< |
obErrorLog.ThrowError(__FUNCTION__, " Could not parse EXTTYP line in atom type table from atomtyp.txt", obInfo); |
112 |
> |
obErrorLog.ThrowError(__func__, " Could not parse EXTTYP line in atom type table from atomtyp.txt", obInfo); |
113 |
|
return; |
114 |
|
} |
115 |
|
sp = new OBSmartsPattern; |
119 |
|
{ |
120 |
|
delete sp; |
121 |
|
sp = NULL; |
122 |
< |
obErrorLog.ThrowError(__FUNCTION__, " Could not parse EXTTYP line in atom type table from atomtyp.txt", obInfo); |
122 |
> |
obErrorLog.ThrowError(__func__, " Could not parse EXTTYP line in atom type table from atomtyp.txt", obInfo); |
123 |
|
return; |
124 |
|
} |
125 |
|
} |
153 |
|
if (!_init) |
154 |
|
Init(); |
155 |
|
|
156 |
< |
obErrorLog.ThrowError(__FUNCTION__, |
156 |
> |
obErrorLog.ThrowError(__func__, |
157 |
|
"Ran OpenBabel::AssignTypes", obAuditMsg); |
158 |
|
|
159 |
|
mol.SetAtomTypesPerceived(); |
178 |
|
aromtyper.AssignAromaticFlags(mol); |
179 |
|
|
180 |
|
mol.SetHybridizationPerceived(); |
181 |
< |
obErrorLog.ThrowError(__FUNCTION__, |
181 |
> |
obErrorLog.ThrowError(__func__, |
182 |
|
"Ran OpenBabel::AssignHybridization", obAuditMsg); |
183 |
|
|
184 |
|
OBAtom *atom; |
208 |
|
Init(); |
209 |
|
|
210 |
|
mol.SetImplicitValencePerceived(); |
211 |
< |
obErrorLog.ThrowError(__FUNCTION__, |
211 |
> |
obErrorLog.ThrowError(__func__, |
212 |
|
"Ran OpenBabel::AssignImplicitValence", obAuditMsg); |
213 |
|
|
214 |
|
// FF Ensure that the aromatic typer will not be called |
515 |
|
OBAromaticTyper::OBAromaticTyper() |
516 |
|
{ |
517 |
|
_init = false; |
518 |
< |
_dir = BABEL_DATADIR; |
519 |
< |
_envvar = "BABEL_DATADIR"; |
518 |
> |
STR_DEFINE(_dir, FRC_PATH); |
519 |
> |
_envvar = "FORCE_PARAM_PATH"; |
520 |
|
_filename = "aromatic.txt"; |
521 |
|
_subdir = "data"; |
522 |
|
_dataptr = AromaticData; |
544 |
|
} |
545 |
|
else |
546 |
|
{ |
547 |
< |
obErrorLog.ThrowError(__FUNCTION__, " Could not parse line in aromatic typer from aromatic.txt", obInfo); |
547 |
> |
obErrorLog.ThrowError(__func__, " Could not parse line in aromatic typer from aromatic.txt", obInfo); |
548 |
|
delete sp; |
549 |
|
sp = NULL; |
550 |
|
return; |
551 |
|
} |
552 |
|
} |
553 |
|
else |
554 |
< |
obErrorLog.ThrowError(__FUNCTION__, " Could not parse line in aromatic typer from aromatic.txt", obInfo); |
554 |
> |
obErrorLog.ThrowError(__func__, " Could not parse line in aromatic typer from aromatic.txt", obInfo); |
555 |
|
} |
556 |
|
|
557 |
|
OBAromaticTyper::~OBAromaticTyper() |
572 |
|
if (mol.HasAromaticPerceived()) |
573 |
|
return; |
574 |
|
mol.SetAromaticPerceived(); |
575 |
< |
obErrorLog.ThrowError(__FUNCTION__, |
575 |
> |
obErrorLog.ThrowError(__func__, |
576 |
|
"Ran OpenBabel::AssignAromaticFlags", obAuditMsg); |
577 |
|
|
578 |
|
_vpa.clear(); |