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#include <cstdlib> |
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#include <cstdio> |
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#include <cstring> |
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|
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#include "simError.h" |
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|
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#include "bilayerSys.hpp" |
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|
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// quick case asignments |
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|
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#define BILAYER 1 |
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|
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|
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char* program_name; |
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void usage(void); |
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|
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|
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int main( int argc, char* argv[]){ |
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|
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int i,j,k; |
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int sysType; |
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int done, have_prefix, isRandom; |
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char current_flag; |
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char* out_prefix; |
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char* in_name; |
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|
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sysBuildInfo info; |
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|
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// initialize simError |
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initSimError(); |
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|
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|
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program_name = argv[0]; /*save the program name in case we need it*/ |
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sysType = -1; |
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have_prefix = 0; |
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isRandom = 0; |
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in_name = NULL; |
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for( i = 1; i < argc; i++){ |
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|
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if(argv[i][0] =='-'){ |
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|
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// parse the option |
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|
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if(argv[i][1] == '-' ){ |
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|
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// parse long word options |
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|
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if( !strcmp( argv[i], "--bilayer" ) ){ |
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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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sysType = BILAYER; |
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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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|
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else{ |
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|
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// parse single character options |
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|
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done =0; |
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j = 1; |
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current_flag = argv[i][j]; |
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while( (current_flag != '\0') && (!done) ){ |
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|
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switch(current_flag){ |
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|
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case 'o': |
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// -o <prefix> => the output prefix. |
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|
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i++; |
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out_prefix = argv[i]; |
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have_prefix = 1; |
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done = 1; |
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break; |
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|
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case 'h': |
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// -h => give the usage |
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|
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usage(); |
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break; |
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|
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case 'r': |
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// toggle random |
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|
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isRandom = 1;; |
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break; |
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|
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default: |
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sprintf(painCave.errMsg, |
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"Bad option \"-%c\"\n", current_flag); |
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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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j++; |
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current_flag = argv[i][j]; |
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} |
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} |
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} |
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|
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else{ |
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|
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if( in_name != NULL ){ |
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sprintf( painCave.errMsg, |
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"Error at \"%s\", program does not support\n" |
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"more than one input file.\n" |
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"\n", |
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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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in_name = argv[i]; |
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} |
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} |
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|
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if(in_name == NULL){ |
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sprintf( painCave.errMsg, |
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"No input bass file was specified.\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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if( sysType < 0 ){ |
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sprintf( painCave.errMsg, |
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"No system type was specified.\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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|
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// if no output prefix is given default to "donkey". |
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|
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if( !have_prefix ){ |
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out_prefix = strdup( "donkey" ); |
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} |
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|
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info.in_name = in_name; |
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info.out_prefix = out_prefix; |
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info.isRandom = isRandom; |
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|
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// switch the system type |
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|
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switch( sysType ){ |
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|
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case BILAYER: |
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|
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buildBilayer( info ); |
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break; |
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|
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default: |
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sprintf( painCave.errMsg, |
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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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|
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return 0; |
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} |
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|
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|
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/*************************************************************************** |
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* prints out the usage for the command line arguments, then exits. |
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***************************************************************************/ |
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|
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void usage(){ |
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(void)fprintf(stdout, |
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"The proper usage is: %s [options] <input bass>\n" |
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"\n" |
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"Options:\n" |
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"\n" |
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" short:\n" |
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" ------\n" |
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" -h Display this message\n" |
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" -o <prefix> The output prefix\n" |
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" -r toggle the random option\n" |
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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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"\n" |
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"\n", |
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program_name); |
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exit(8); |
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} |
