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#include <cstdlib> |
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#include <cstdio> |
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#include <cstring> |
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#include "sysBuild.hpp" |
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#include "bilayerSys.hpp" |
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#include "nanoBuilder.hpp" |
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// this routine is defined in BASS_interface.cpp |
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extern void set_interface_stamps( MakeStamps* ms, Globals* g ); |
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// case asignments |
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#define BILAYER 1 |
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#define NANOPARTICLE 2 |
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char* program_name; |
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bassInfo bsInfo; |
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void usage(void); |
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simError(); |
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usage(); |
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} |
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|
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sysType = BILAYER; |
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|
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i++; |
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if( i>=argc ){ |
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sprintf( painCave.errMsg, |
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"\n" |
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"not enough arguments for bilayer\n"); |
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painCave.isFatal = 0; |
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simError(); |
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usage(); |
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} |
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strcpy( bsInfo.lipidName, argv[i] ); |
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|
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i++; |
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if( i>=argc ){ |
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sprintf( painCave.errMsg, |
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"\n" |
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"not enough arguments for bilayer\n"); |
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painCave.isFatal = 0; |
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simError(); |
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usage(); |
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} |
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strcpy( bsInfo.waterName, argv[i] ); |
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|
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} |
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|
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else{ |
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sprintf( painCave.errMsg, |
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"Invalid option \"%s\"\n", argv[i] ); |
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painCave.isFatal = 0; |
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simError(); |
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usage(); |
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} |
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} |
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else if( !strcmp( argv[i], "--nanoparticle" ) ){ |
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if( sysType > 0 ){ |
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sprintf( painCave.errMsg, |
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"You cannot specify more than one system to build.\n" ); |
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painCave.isFatal = 0; |
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simError(); |
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usage(); |
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} |
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|
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sysType = NANOPARTICLE; |
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|
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i++; |
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if( i>=argc ){ |
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sprintf( painCave.errMsg, |
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"\n" |
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"not enough arguments for nanoparticle\n"); |
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painCave.isFatal = 0; |
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simError(); |
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usage(); |
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} |
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strcpy( bsInfo.coreName, argv[i] ); |
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|
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i++; |
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if( i>=argc ){ |
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sprintf( painCave.errMsg, |
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"\n" |
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"not enough arguments for nanoparticle\n"); |
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painCave.isFatal = 0; |
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simError(); |
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usage(); |
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} |
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strcpy( bsInfo.shellName, argv[i] ); |
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|
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} |
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else{ |
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case BILAYER: |
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buildBilayer( isRandom ); |
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break; |
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case NANO: |
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break; |
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default: |
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"Unknown system type: %d\n", sysType ); |
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painCave.isFatal = 1; |
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simError(); |
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} |
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"\n" |
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" long:\n" |
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" -----\n" |
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" --bilayer Tries to build a basic bilayer with the specified number\n" |
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" of lipids in the input bass file. The bilayer will be\n" |
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" surrounded by the number of solvent molecules given\n" |
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" in the bass file.\n" |
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" -note: combined with \"-r\" the simulation will start in\n" |
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" an FCC lattice with randomly assigned latice\n" |
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" sites for all atoms involved.\n" |
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" --bilayer <lipid> <water> Tries to build a basic bilayer with the specified number\n" |
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" of lipids in the input bass file. The bilayer will be\n" |
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" surrounded by the number of solvent molecules given\n" |
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" in the bass file.\n" |
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" -note: combined with \"-r\" the simulation will start\n" |
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" the lipids randomly oriented in a sea of waters.\n" |
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"\n" |
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"\n", |
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program_name); |