| 99 |
|
|
| 100 |
|
case ATOM_HEAD: |
| 101 |
|
if( the_namespc.type != MOLECULE_HEAD ){ |
| 102 |
< |
print_tree_error( the_node, |
| 102 |
> |
print_tree_error( the_node, |
| 103 |
|
"The atom block is not in a molecule namespace" ); |
| 104 |
|
} |
| 105 |
|
else{ |
| 109 |
|
walk_down( the_node->stmt_list, current_namespc ); |
| 110 |
|
} |
| 111 |
|
break; |
| 112 |
+ |
|
| 113 |
+ |
case RIGIDBODY_HEAD: |
| 114 |
+ |
if( the_namespc.type != MOLECULE_HEAD ){ |
| 115 |
+ |
print_tree_error( the_node, |
| 116 |
+ |
"The RigidBody block is not in a Molecule namespace" ); |
| 117 |
+ |
} |
| 118 |
+ |
else{ |
| 119 |
+ |
init_rigidbody( the_node->index ); |
| 120 |
+ |
current_namespc.index = the_node->index; |
| 121 |
+ |
current_namespc.type = the_node->type; |
| 122 |
+ |
walk_down( the_node->stmt_list, current_namespc ); |
| 123 |
+ |
} |
| 124 |
+ |
break; |
| 125 |
+ |
|
| 126 |
+ |
case CUTOFFGROUP_HEAD: |
| 127 |
+ |
if( the_namespc.type != MOLECULE_HEAD ){ |
| 128 |
+ |
print_tree_error( the_node, |
| 129 |
+ |
"The CutoffGroup block is not in a Molecule namespace" ); |
| 130 |
+ |
} |
| 131 |
+ |
else{ |
| 132 |
+ |
init_cutoffgroup( the_node->index ); |
| 133 |
+ |
current_namespc.index = the_node->index; |
| 134 |
+ |
current_namespc.type = the_node->type; |
| 135 |
+ |
walk_down( the_node->stmt_list, current_namespc ); |
| 136 |
+ |
} |
| 137 |
+ |
break; |
| 138 |
|
|
| 139 |
|
case BOND_HEAD: |
| 140 |
|
if( the_namespc.type != MOLECULE_HEAD ){ |
| 201 |
|
|
| 202 |
|
switch( the_node->type ){ |
| 203 |
|
|
| 204 |
< |
case MEMBER_STMT: |
| 204 |
> |
case MEMBERS_STMT: |
| 205 |
|
switch( the_namespc.type ){ |
| 206 |
|
case BOND_HEAD: // fall through |
| 207 |
|
case BEND_HEAD: // fall through |
| 208 |
< |
case TORSION_HEAD: // same for the first three |
| 208 |
> |
case TORSION_HEAD: |
| 209 |
> |
case RIGIDBODY_HEAD: |
| 210 |
> |
case CUTOFFGROUP_HEAD: // same for the first four |
| 211 |
|
init_members( the_node, the_namespc ); |
| 212 |
|
break; |
| 213 |
|
|
| 214 |
|
default: |
| 215 |
|
print_tree_error( the_node, |
| 216 |
< |
"Member statement not in a bond, bend, " |
| 217 |
< |
"or torsion" ); |
| 216 |
> |
"Members statement not in a bond, bend, " |
| 217 |
> |
"torsion, RigidBody, or CutoffGroup" ); |
| 218 |
|
break; |
| 219 |
|
} |
| 220 |
|
break; |
| 302 |
|
case MOLECULE_HEAD: |
| 303 |
|
sprintf( painCave.errMsg, |
| 304 |
|
"Parse tree error: molecule head node error -> %s\n", |
| 305 |
+ |
err_msg ); |
| 306 |
+ |
break; |
| 307 |
+ |
|
| 308 |
+ |
case RIGIDBODY_HEAD: |
| 309 |
+ |
sprintf( painCave.errMsg, |
| 310 |
+ |
"Parse tree error: rigidBody head node error -> %s\n", |
| 311 |
|
err_msg ); |
| 312 |
|
break; |
| 313 |
+ |
|
| 314 |
+ |
case CUTOFFGROUP_HEAD: |
| 315 |
+ |
sprintf( painCave.errMsg, |
| 316 |
+ |
"Parse tree error: CutoffGroup head node error -> %s\n", |
| 317 |
+ |
err_msg ); |
| 318 |
+ |
break; |
| 319 |
|
|
| 320 |
|
case ATOM_HEAD: |
| 321 |
|
sprintf( painCave.errMsg, |
| 337 |
|
err_node->index, |
| 338 |
|
err_msg ); |
| 339 |
|
break; |
| 340 |
< |
|
| 301 |
< |
case TORSION_HEAD: |
| 302 |
< |
sprintf( painCave.errMsg, |
| 303 |
< |
"Parse tree error: torsion head node error [%d] -> %s\n", |
| 304 |
< |
err_node->index, |
| 305 |
< |
err_msg ); |
| 306 |
< |
break; |
| 307 |
< |
|
| 340 |
> |
|
| 341 |
|
case ZCONSTRAINT_HEAD: |
| 342 |
|
sprintf( painCave.errMsg, |
| 343 |
|
"Parse tree error: Zconstraint head node error [%d] -> %s\n", |
| 345 |
|
err_msg ); |
| 346 |
|
break; |
| 347 |
|
|
| 348 |
< |
case MEMBER_STMT: |
| 348 |
> |
case MEMBERS_STMT: |
| 349 |
|
sprintf( painCave.errMsg, |
| 350 |
< |
"Parse tree error: member node error => ( %d, %d, %d, %d )\n" |
| 350 |
> |
"Parse tree error: members node error (nMembers = %d)\n" |
| 351 |
|
" -> %s\n", |
| 352 |
< |
err_node->the_data.mbr.a, |
| 320 |
< |
err_node->the_data.mbr.b, |
| 321 |
< |
err_node->the_data.mbr.c, |
| 322 |
< |
err_node->the_data.mbr.d, |
| 352 |
> |
err_node->the_data.mbrs.nMembers, |
| 353 |
|
err_msg ); |
| 354 |
|
break; |
| 355 |
|
|
| 408 |
|
sprintf( painCave.errMsg, |
| 409 |
|
"Parse tree error: orientation node error => ( %lf, %lf, %lf )\n" |
| 410 |
|
" -> %s\n", |
| 411 |
< |
err_node->the_data.ort.x, |
| 412 |
< |
err_node->the_data.ort.y, |
| 413 |
< |
err_node->the_data.ort.z, |
| 411 |
> |
err_node->the_data.ort.phi, |
| 412 |
> |
err_node->the_data.ort.theta, |
| 413 |
> |
err_node->the_data.ort.psi, |
| 414 |
|
err_msg ); |
| 415 |
|
break; |
| 416 |
|
|