11 |
|
|
12 |
|
#include "sysBuild.hpp" |
13 |
|
#include "bilayerSys.hpp" |
14 |
+ |
//#include "nanoBuilder.hpp" |
15 |
|
|
16 |
|
// this routine is defined in BASS_interface.cpp |
17 |
|
extern void set_interface_stamps( MakeStamps* ms, Globals* g ); |
19 |
|
|
20 |
|
// case asignments |
21 |
|
#define BILAYER 1 |
22 |
+ |
#define NANO 2 |
23 |
|
|
22 |
– |
|
24 |
|
char* program_name; |
25 |
|
bassInfo bsInfo; |
26 |
|
void usage(void); |
89 |
|
simError(); |
90 |
|
usage(); |
91 |
|
} |
92 |
+ |
|
93 |
|
sysType = BILAYER; |
94 |
+ |
|
95 |
+ |
i++; |
96 |
+ |
if( i>=argc ){ |
97 |
+ |
sprintf( painCave.errMsg, |
98 |
+ |
"\n" |
99 |
+ |
"not enough arguments for bilayer\n"); |
100 |
+ |
painCave.isFatal = 0; |
101 |
+ |
simError(); |
102 |
+ |
usage(); |
103 |
+ |
} |
104 |
+ |
strcpy( bsInfo.lipidName, argv[i] ); |
105 |
+ |
|
106 |
+ |
i++; |
107 |
+ |
if( i>=argc ){ |
108 |
+ |
sprintf( painCave.errMsg, |
109 |
+ |
"\n" |
110 |
+ |
"not enough arguments for bilayer\n"); |
111 |
+ |
painCave.isFatal = 0; |
112 |
+ |
simError(); |
113 |
+ |
usage(); |
114 |
+ |
} |
115 |
+ |
strcpy( bsInfo.waterName, argv[i] ); |
116 |
+ |
|
117 |
|
} |
118 |
|
|
119 |
|
else{ |
444 |
|
buildBilayer( isRandom ); |
445 |
|
break; |
446 |
|
|
447 |
+ |
case NANO: |
448 |
+ |
// buildNano( isRandom ); |
449 |
+ |
break; |
450 |
+ |
|
451 |
|
default: |
452 |
|
sprintf( painCave.errMsg, |
453 |
|
"Unknown system type: %d\n", sysType ); |
454 |
|
painCave.isFatal = 1; |
455 |
|
simError(); |
456 |
+ |
|
457 |
|
} |
458 |
|
|
459 |
|
|
500 |
|
"\n" |
501 |
|
" long:\n" |
502 |
|
" -----\n" |
503 |
< |
" --bilayer Tries to build a basic bilayer with the specified number\n" |
504 |
< |
" of lipids in the input bass file. The bilayer will be\n" |
505 |
< |
" surrounded by the number of solvent molecules given\n" |
506 |
< |
" in the bass file.\n" |
507 |
< |
" -note: combined with \"-r\" the simulation will start in\n" |
508 |
< |
" an FCC lattice with randomly assigned latice\n" |
479 |
< |
" sites for all atoms involved.\n" |
503 |
> |
" --bilayer <lipid> <water> Tries to build a basic bilayer with the specified number\n" |
504 |
> |
" of lipids in the input bass file. The bilayer will be\n" |
505 |
> |
" surrounded by the number of solvent molecules given\n" |
506 |
> |
" in the bass file.\n" |
507 |
> |
" -note: combined with \"-r\" the simulation will start\n" |
508 |
> |
" the lipids randomly oriented in a sea of waters.\n" |
509 |
|
"\n" |
510 |
|
"\n", |
511 |
|
program_name); |