113 |
|
return torsionTypeCont_.add(keys); |
114 |
|
} |
115 |
|
|
116 |
< |
double ForceField::getRcutForAtomType(AtomType* at) { |
116 |
> |
double ForceField::getRcutFromAtomType(AtomType* at) { |
117 |
> |
|
118 |
> |
} |
119 |
|
|
120 |
+ |
|
121 |
+ |
ifstrstream* ForceField::openForceFiledFile(const std::string& filename) { |
122 |
+ |
std::string forceFieldFilename(filename); |
123 |
+ |
ifstrstream* ffStream = new ifstrstream(); |
124 |
+ |
|
125 |
+ |
//try to open the force filed file in current directory first |
126 |
+ |
ffStream.open(forceFieldFilename.c_str()); |
127 |
+ |
if(!ffStream.is_open()){ |
128 |
+ |
|
129 |
+ |
forceFieldFilename = ffPath_ + "/" + forceFieldFilename; |
130 |
+ |
ffStream.open( forceFieldFilename.c_str() ); |
131 |
+ |
|
132 |
+ |
//if current directory does not contain the force field file, |
133 |
+ |
//try to open it in the path |
134 |
+ |
if(!ffStream.is_open()){ |
135 |
+ |
|
136 |
+ |
sprintf( painCave.errMsg, |
137 |
+ |
"Error opening the force field parameter file:\n" |
138 |
+ |
"\t%s\n" |
139 |
+ |
"\tHave you tried setting the FORCE_PARAM_PATH environment " |
140 |
+ |
"variable?\n", |
141 |
+ |
forceFieldFilename.c_str() ); |
142 |
+ |
painCave.severity = OOPSE_ERROR; |
143 |
+ |
painCave.isFatal = 1; |
144 |
+ |
simError(); |
145 |
+ |
} |
146 |
+ |
} |
147 |
+ |
|
148 |
+ |
return ffStream; |
149 |
+ |
|
150 |
|
} |
151 |
|
|
152 |
|
} //end namespace oopse |