120 |
|
pair2 = argV[i]; |
121 |
|
|
122 |
|
pairType = gofr; |
123 |
+ |
theList.push_back(PairCorrList( pairType, pair1, pair2 )); |
124 |
+ |
havePairCorrs = true; |
125 |
+ |
} |
126 |
+ |
|
127 |
+ |
if( !strcmp( argV[i], "--gofrTheta" ) ){ |
128 |
+ |
|
129 |
+ |
i++; |
130 |
+ |
if( i>=argC ){ |
131 |
+ |
sprintf( painCave.errMsg, |
132 |
+ |
"\n" |
133 |
+ |
"not enough arguments for --gofrTheta\n"); |
134 |
+ |
usage(); |
135 |
+ |
painCave.isFatal = 1; |
136 |
+ |
simError(); |
137 |
+ |
} |
138 |
+ |
pair1 = argV[i]; |
139 |
+ |
|
140 |
+ |
i++; |
141 |
+ |
if( i>=argC ){ |
142 |
+ |
sprintf( painCave.errMsg, |
143 |
+ |
"\n" |
144 |
+ |
"not enough arguments for --gofrTheta\n"); |
145 |
+ |
usage(); |
146 |
+ |
painCave.isFatal = 1; |
147 |
+ |
simError(); |
148 |
+ |
} |
149 |
+ |
pair2 = argV[i]; |
150 |
+ |
|
151 |
+ |
pairType = gofrTheta; |
152 |
+ |
theList.push_back(PairCorrList( pairType, pair1, pair2 )); |
153 |
+ |
havePairCorrs = true; |
154 |
+ |
} |
155 |
+ |
|
156 |
+ |
if( !strcmp( argV[i], "--gofrOmega" ) ){ |
157 |
+ |
|
158 |
+ |
i++; |
159 |
+ |
if( i>=argC ){ |
160 |
+ |
sprintf( painCave.errMsg, |
161 |
+ |
"\n" |
162 |
+ |
"not enough arguments for --gofrOmega\n"); |
163 |
+ |
usage(); |
164 |
+ |
painCave.isFatal = 1; |
165 |
+ |
simError(); |
166 |
+ |
} |
167 |
+ |
pair1 = argV[i]; |
168 |
+ |
|
169 |
+ |
i++; |
170 |
+ |
if( i>=argC ){ |
171 |
+ |
sprintf( painCave.errMsg, |
172 |
+ |
"\n" |
173 |
+ |
"not enough arguments for --gofrOmega\n"); |
174 |
+ |
usage(); |
175 |
+ |
painCave.isFatal = 1; |
176 |
+ |
simError(); |
177 |
+ |
} |
178 |
+ |
pair2 = argV[i]; |
179 |
+ |
|
180 |
+ |
pairType = gofrOmega; |
181 |
|
theList.push_back(PairCorrList( pairType, pair1, pair2 )); |
182 |
|
havePairCorrs = true; |
183 |
|
} |
501 |
|
"\n" |
502 |
|
" long:\n" |
503 |
|
" -----\n" |
504 |
< |
" --gofr <atom1> <atom2> g(r) for atom1 and atom2\n" |
505 |
< |
" *note: \"_ALL_\" matches all atoms\n" |
506 |
< |
" --version displays the version number\n" |
507 |
< |
" --help displays this help message.\n" |
504 |
> |
" --gofr <atom1> <atom2> g(r) for atom1 and atom2\n" |
505 |
> |
" *note: \"_ALL_\" matches all atoms\n" |
506 |
> |
" --gofrTheta <atom1> <atom2> g(r, theta) for atom1 and atom2\n" |
507 |
> |
" *note: \"_ALL_\" matches all atoms\n" |
508 |
> |
" --gofrOmega <atom1> <atom2> g(r, omega) for atom1 and atom2\n" |
509 |
> |
" *note: \"_ALL_\" matches all atoms\n" |
510 |
> |
" --version displays the version number\n" |
511 |
> |
" --help displays this help message.\n" |
512 |
|
|
513 |
|
"\n" |
514 |
|
"\n", |