1 |
|
|
2 |
< |
#include <cstring> |
3 |
< |
#include <cstdio> |
4 |
< |
#include <cstdlib> |
2 |
> |
#include <string.h> |
3 |
> |
#include <stdio.h> |
4 |
> |
#include <stdlib.h> |
5 |
|
|
6 |
|
#include "Globals.hpp" |
7 |
|
#include "BASS_interface.h" |
15 |
|
// Globals ************************************************ |
16 |
|
|
17 |
|
typedef enum { GLOBAL_BLK, MOLECULE_BLK, ATOM_BLK, BOND_BLK, BEND_BLK, |
18 |
< |
TORSION_BLK, COMPONENT_BLK, ZCONSTRAINT_BLK } block_type; |
18 |
> |
TORSION_BLK, COMPONENT_BLK, ZCONSTRAINT_BLK, |
19 |
> |
RIGIDBODY_BLK, CUTOFFGROUP_BLK } block_type; |
20 |
|
|
21 |
|
block_type current_block = GLOBAL_BLK; |
22 |
|
#define MAX_NEST 20 // the max number of nested blocks |
42 |
|
|
43 |
|
int handled = 0; |
44 |
|
|
44 |
– |
if( the_event->event_type == ASSIGNMENT){ |
45 |
– |
fprintf( stderr, |
46 |
– |
"global assign %s\n", |
47 |
– |
the_event->evt.asmt.lhs ); |
48 |
– |
} |
49 |
– |
|
50 |
– |
|
51 |
– |
the_globals->printIC(); |
52 |
– |
|
45 |
|
switch( current_block ){ |
46 |
|
|
47 |
|
case GLOBAL_BLK: |
101 |
|
handled = the_stamps->newTorsion( the_event ); |
102 |
|
break; |
103 |
|
|
104 |
+ |
case RIGIDBODY: |
105 |
+ |
incr_block( RIGIDBODY_BLK ); |
106 |
+ |
handled = the_stamps->newRigidBody( the_event ); |
107 |
+ |
break; |
108 |
+ |
|
109 |
+ |
case CUTOFFGROUP: |
110 |
+ |
incr_block( CUTOFFGROUP_BLK ); |
111 |
+ |
handled = the_stamps->newCutoffGroup( the_event ); |
112 |
+ |
break; |
113 |
+ |
|
114 |
|
case ASSIGNMENT: |
115 |
|
handled = the_stamps->moleculeAssign( the_event ); |
116 |
|
break; |
123 |
|
default: |
124 |
|
the_event->err_msg = |
125 |
|
strdup( "Not a valid molecule event\n" ); |
126 |
+ |
return 0; |
127 |
+ |
} |
128 |
+ |
break; |
129 |
+ |
|
130 |
+ |
|
131 |
+ |
case RIGIDBODY_BLK: |
132 |
+ |
|
133 |
+ |
switch( the_event->event_type ){ |
134 |
+ |
|
135 |
+ |
case ASSIGNMENT: |
136 |
+ |
handled = the_stamps->rigidBodyAssign( the_event ); |
137 |
+ |
break; |
138 |
+ |
|
139 |
+ |
case MEMBERS: |
140 |
+ |
handled = the_stamps->rigidBodyMembers( the_event ); |
141 |
+ |
break; |
142 |
+ |
|
143 |
+ |
case BLOCK_END: |
144 |
+ |
decr_block(); |
145 |
+ |
handled = the_stamps->rigidBodyEnd( the_event ); |
146 |
+ |
break; |
147 |
+ |
|
148 |
+ |
default: |
149 |
+ |
the_event->err_msg = |
150 |
+ |
strdup( "Not a valid RigidBody event\n" ); |
151 |
|
return 0; |
152 |
|
} |
153 |
|
break; |
154 |
|
|
155 |
+ |
case CUTOFFGROUP_BLK: |
156 |
+ |
|
157 |
+ |
switch( the_event->event_type ){ |
158 |
+ |
|
159 |
+ |
case ASSIGNMENT: |
160 |
+ |
handled = the_stamps->cutoffGroupAssign( the_event ); |
161 |
+ |
break; |
162 |
+ |
|
163 |
+ |
case MEMBERS: |
164 |
+ |
handled = the_stamps->cutoffGroupMembers( the_event ); |
165 |
+ |
break; |
166 |
+ |
|
167 |
+ |
case BLOCK_END: |
168 |
+ |
decr_block(); |
169 |
+ |
handled = the_stamps->cutoffGroupEnd( the_event ); |
170 |
+ |
break; |
171 |
+ |
|
172 |
+ |
default: |
173 |
+ |
the_event->err_msg = |
174 |
+ |
strdup( "Not a valid CutoffGroup event\n" ); |
175 |
+ |
return 0; |
176 |
+ |
} |
177 |
+ |
break; |
178 |
+ |
|
179 |
+ |
|
180 |
|
case ATOM_BLK: |
181 |
|
|
182 |
|
switch( the_event->event_type ){ |
213 |
|
handled = the_stamps->bondAssign( the_event ); |
214 |
|
break; |
215 |
|
|
216 |
< |
case MEMBER: |
217 |
< |
handled = the_stamps->bondMember( the_event ); |
216 |
> |
case MEMBERS: |
217 |
> |
handled = the_stamps->bondMembers( the_event ); |
218 |
|
break; |
219 |
|
|
220 |
|
case CONSTRAINT: |
241 |
|
handled = the_stamps->bendAssign( the_event ); |
242 |
|
break; |
243 |
|
|
244 |
< |
case MEMBER: |
245 |
< |
handled = the_stamps->bendMember( the_event ); |
244 |
> |
case MEMBERS: |
245 |
> |
handled = the_stamps->bendMembers( the_event ); |
246 |
|
break; |
247 |
|
|
248 |
|
case CONSTRAINT: |
269 |
|
handled = the_stamps->torsionAssign( the_event ); |
270 |
|
break; |
271 |
|
|
272 |
< |
case MEMBER: |
273 |
< |
handled = the_stamps->torsionMember( the_event ); |
272 |
> |
case MEMBERS: |
273 |
> |
handled = the_stamps->torsionMembers( the_event ); |
274 |
|
break; |
275 |
|
|
276 |
|
case CONSTRAINT: |