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|
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#include <cstdlib> |
| 3 |
#include <cstdio> |
| 4 |
#include <cstring> |
| 5 |
#include <cmath> |
| 6 |
#include <iostream> |
| 7 |
|
| 8 |
#include "cmdline.h" |
| 9 |
#include "simError.h" |
| 10 |
#include "parse_me.h" |
| 11 |
#include "MakeStamps.hpp" |
| 12 |
#include "Globals.hpp" |
| 13 |
#include "SimInfo.hpp" |
| 14 |
|
| 15 |
#include "sysBuild.hpp" |
| 16 |
#include "latticeBuilder.hpp" |
| 17 |
#include "bilayerSys.hpp" |
| 18 |
#include "nanoBuilder.hpp" |
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|
| 20 |
// this routine is defined in BASS_interface.cpp |
| 21 |
extern void set_interface_stamps( MakeStamps* ms, Globals* g ); |
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|
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|
| 24 |
// case asignments |
| 25 |
#define BILAYER 1 |
| 26 |
#define NANOPARTICLE 2 |
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|
| 28 |
char* program_name; |
| 29 |
bassInfo bsInfo; |
| 30 |
void usage(void); |
| 31 |
int grabCmdArgs(void); |
| 32 |
|
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|
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|
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|
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int have_prefix; |
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char* out_prefix; |
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char* in_name; |
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int isRandom; |
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includeLinked* headInc; |
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includeLinked* prevInc; |
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includeLinked* currInc; |
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gengetopt_args_info args_info; |
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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; |
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char current_flag; |
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// int have_prefix; |
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// char* out_prefix; |
| 54 |
// char* in_name; |
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char* id; |
| 56 |
|
| 57 |
int hasErrors; |
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|
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|
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MakeStamps* the_stamps = NULL; |
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Globals* the_globals = NULL; |
| 62 |
Component** the_components = NULL; |
| 63 |
LinkedMolStamp* headStamp = NULL; |
| 64 |
LinkedMolStamp* currStamp; |
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|
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// initialize all functions and variables |
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|
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initSimError(); |
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program_name = argv[0]; |
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sysType = -1; |
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have_prefix = 0; |
| 72 |
isRandom = 0; |
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in_name = NULL; |
| 74 |
headInc = NULL; |
| 75 |
|
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bsInfo.includes = NULL; |
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bsInfo.componentsNmol = NULL; |
| 78 |
bsInfo.compStamps = NULL; |
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bsInfo.havePressure = 0; |
| 80 |
bsInfo.haveTauBarostat = 0; |
| 81 |
bsInfo.haveTauThermostat = 0; |
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bsInfo.haveQmass = 0; |
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|
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//Nanobuilder components. |
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bsInfo.latticeType = FCC_LATTICE_TYPE; // set lattice type to FCC. |
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bsInfo.hasVacancies = 0; //set vacancies to false. |
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bsInfo.buildCoreShell = 0; |
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|
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bsInfo.latticeSpacing = 0.0; |
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bsInfo.coreRadius = 0.0; |
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bsInfo.particleRadius = 0.0; |
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bsInfo.shellRadius = 0.0; |
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bsInfo.vacancyRadius = 0.0; |
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bsInfo.vacancyFraction = 0.0; |
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bsInfo.soluteX = 0.0; |
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|
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|
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|
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headStamp = new LinkedMolStamp(); |
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the_stamps = new MakeStamps(); |
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the_globals = new Globals(); |
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set_interface_stamps( the_stamps, the_globals ); |
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|
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// parse command line arguments |
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|
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if (cmdline_parser (argc, argv, &args_info) != 0) |
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exit(1) ; |
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|
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// Handle command line arguments. |
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sysType = grabCmdArgs(); |
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|
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// Keep me |
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if(in_name == NULL){ |
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sprintf( painCave.errMsg, |
| 115 |
"No input bass file was specified.\n"); |
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painCave.isFatal = 0; |
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simError(); |
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cmdline_parser_print_help(); |
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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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cmdline_parser_print_help(); |
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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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// set command line info into the bassInfo struct |
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|
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bsInfo.outPrefix = out_prefix; |
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bsInfo.includes = headInc; |
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|
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|
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// open and parse the bass file. |
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|
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set_interface_stamps( the_stamps, the_globals ); |
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yacc_BASS( in_name ); |
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|
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// set the easy ones first |
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bsInfo.targetTemp = the_globals->getTargetTemp(); |
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bsInfo.dt = the_globals->getDt(); |
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bsInfo.runTime = the_globals->getRunTime(); |
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|
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std::cerr << "dt = " << bsInfo.dt << "\n"; |
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|
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// get the ones we know are there, yet still may need some work. |
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bsInfo.nComponents = the_globals->getNComponents(); |
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strcpy( bsInfo.forceField, the_globals->getForceField() ); |
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|
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// get the ensemble: |
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strcpy( bsInfo.ensemble, the_globals->getEnsemble() ); |
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if( !strcasecmp( bsInfo.ensemble, "NPT" ) ) { |
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|
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if (the_globals->haveTargetPressure()){ |
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bsInfo.targetPressure = the_globals->getTargetPressure(); |
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bsInfo.havePressure = 1; |
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} |
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else { |
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sprintf( painCave.errMsg, |
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"sysBuild error: If you use the constant pressure\n" |
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" ensemble, you must set targetPressure.\n" |
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" This was found in the BASS file.\n"); |
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painCave.isFatal = 1; |
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simError(); |
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} |
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|
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if (the_globals->haveTauThermostat()){ |
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bsInfo.tauThermostat = the_globals->getTauThermostat(); |
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bsInfo.haveTauThermostat = 1;; |
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} |
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else if (the_globals->haveQmass()){ |
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bsInfo.Qmass = the_globals->getQmass(); |
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bsInfo.haveQmass = 1; |
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} |
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else { |
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sprintf( painCave.errMsg, |
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"sysBuild error: If you use one of the constant temperature\n" |
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" ensembles, you must set either tauThermostat or qMass.\n" |
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" Neither of these was found in the BASS file.\n"); |
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painCave.isFatal = 1; |
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simError(); |
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} |
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|
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if (the_globals->haveTauBarostat()){ |
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bsInfo.tauBarostat = the_globals->getTauBarostat(); |
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bsInfo.haveTauBarostat = 1; |
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} |
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else { |
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sprintf( painCave.errMsg, |
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"sysBuild error: If you use the constant pressure\n" |
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" ensemble, you must set tauBarostat.\n" |
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" This was found in the BASS file.\n"); |
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painCave.isFatal = 1; |
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simError(); |
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} |
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|
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} |
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else if ( !strcasecmp( bsInfo.ensemble, "NVT") ) { |
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|
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if (the_globals->haveTauThermostat()){ |
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bsInfo.tauThermostat = the_globals->getTauThermostat(); |
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bsInfo.haveTauThermostat = 1; |
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} |
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else if (the_globals->haveQmass()){ |
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bsInfo.Qmass = the_globals->getQmass(); |
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bsInfo.haveQmass = 1; |
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} |
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else { |
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sprintf( painCave.errMsg, |
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"sysBuild error: If you use one of the constant temperature\n" |
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" ensembles, you must set either tauThermostat or qMass.\n" |
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" Neither of these was found in the BASS file.\n"); |
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painCave.isFatal = 1; |
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simError(); |
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} |
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|
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} |
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else if ( !strcasecmp( bsInfo.ensemble, "NVE") ) { |
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|
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// nothing special for now |
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} |
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else { |
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sprintf( painCave.errMsg, |
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"sysBuild Warning. Unrecognized Ensemble -> %s, " |
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"reverting to NVE for this simulation.\n", |
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bsInfo.ensemble ); |
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painCave.isFatal = 0; |
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simError(); |
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strcpy( bsInfo.ensemble, "NVE" ); |
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} |
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|
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|
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// get the components and calculate the tot_nMol and indvidual n_mol |
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|
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the_components = the_globals->getComponents(); |
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bsInfo.componentsNmol = new int[bsInfo.nComponents]; |
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bsInfo.compStamps = new MoleculeStamp*[bsInfo.nComponents]; |
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bsInfo.totNmol = 0; |
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for( i=0; i<bsInfo.nComponents; i++ ){ |
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|
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if( !the_components[i]->haveNMol() ){ |
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// we have a problem |
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sprintf( painCave.errMsg, |
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"sysBuild Error. No component NMol" |
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" given. Cannot calculate the number of atoms.\n" ); |
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painCave.isFatal = 1; |
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simError(); |
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} |
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|
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bsInfo.totNmol += the_components[i]->getNMol(); |
| 259 |
bsInfo.componentsNmol[i] = the_components[i]->getNMol(); |
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} |
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|
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// make an array of molecule stamps that match the components used. |
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// also extract the used stamps out into a separate linked list |
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|
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for( i=0; i<bsInfo.nComponents; i++ ){ |
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|
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id = the_components[i]->getType(); |
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bsInfo.compStamps[i] = NULL; |
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|
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// check to make sure the component isn't already in the list |
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|
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bsInfo.compStamps[i] = headStamp->match( id ); |
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if( bsInfo.compStamps[i] == NULL ){ |
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|
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// extract the component from the list; |
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|
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currStamp = the_stamps->extractMolStamp( id ); |
| 278 |
if( currStamp == NULL ){ |
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sprintf( painCave.errMsg, |
| 280 |
"sysBuild error: Component \"%s\" was not found in the " |
| 281 |
"list of declared molecules\n", |
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id ); |
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painCave.isFatal = 1; |
| 284 |
simError(); |
| 285 |
} |
| 286 |
|
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headStamp->add( currStamp ); |
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bsInfo.compStamps[i] = headStamp->match( id ); |
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} |
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} |
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|
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// get and set the boxSize |
| 293 |
|
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bsInfo.haveBox = false; |
| 295 |
|
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std::cerr << "Box setting..."; |
| 297 |
|
| 298 |
std::cerr <<" haveBox= " << the_globals->haveBox() << "\n"; |
| 299 |
|
| 300 |
if( the_globals->haveBox() ){ |
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bsInfo.boxX = the_globals->getBox(); |
| 302 |
bsInfo.boxY = the_globals->getBox(); |
| 303 |
bsInfo.boxZ = the_globals->getBox(); |
| 304 |
bsInfo.haveBox = true; |
| 305 |
std::cerr<< "box=>yes\n"; |
| 306 |
} |
| 307 |
else if( the_globals->haveDensity() ){ |
| 308 |
|
| 309 |
double vol; |
| 310 |
vol = (double)bsInfo.totNmol / the_globals->getDensity(); |
| 311 |
bsInfo.boxX = pow( vol, ( 1.0 / 3.0 ) ); |
| 312 |
bsInfo.boxY = bsInfo.boxX; |
| 313 |
bsInfo.boxZ = bsInfo.boxY; |
| 314 |
bsInfo.haveBox = true; |
| 315 |
|
| 316 |
std::cerr<< "dens=>yes\n"; |
| 317 |
} |
| 318 |
else{ |
| 319 |
std::cerr<< "none.\n"; |
| 320 |
} |
| 321 |
|
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|
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// ************************************************************ |
| 324 |
// that should be all we need from bass. now to switch to the |
| 325 |
// appropriate system builder. |
| 326 |
// *********************************************************** |
| 327 |
|
| 328 |
nanoBuilder* buildNano; |
| 329 |
|
| 330 |
switch( sysType ){ |
| 331 |
|
| 332 |
case BILAYER: |
| 333 |
buildBilayer( isRandom ); |
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break; |
| 335 |
|
| 336 |
case NANOPARTICLE: |
| 337 |
|
| 338 |
buildNano = new nanoBuilder(hasErrors); |
| 339 |
|
| 340 |
buildNano->buildNanoParticle(); |
| 341 |
|
| 342 |
break; |
| 343 |
|
| 344 |
default: |
| 345 |
sprintf( painCave.errMsg, |
| 346 |
"Unknown system type: %d\n", sysType ); |
| 347 |
painCave.isFatal = 1; |
| 348 |
simError(); |
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|
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} |
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|
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|
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|
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// clean up memory; |
| 355 |
|
| 356 |
if( headStamp!= NULL ) delete headStamp; |
| 357 |
if( the_stamps != NULL ) delete the_stamps; |
| 358 |
if( the_globals != NULL ) delete the_globals; |
| 359 |
// if( the_components != NULL ) delete[] the_components; |
| 360 |
|
| 361 |
if( bsInfo.componentsNmol != NULL ) delete[] bsInfo.componentsNmol; |
| 362 |
if( bsInfo.compStamps != NULL ) delete[] bsInfo.compStamps; |
| 363 |
if( bsInfo.includes != NULL ){ |
| 364 |
prevInc = bsInfo.includes; |
| 365 |
while( prevInc != NULL ){ |
| 366 |
currInc = prevInc->next; |
| 367 |
delete prevInc; |
| 368 |
prevInc = currInc; |
| 369 |
} |
| 370 |
} |
| 371 |
|
| 372 |
return 0; |
| 373 |
} |
| 374 |
|
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|
| 376 |
|
| 377 |
/* Parses command line arguments. Returns systype. If systype is -1, |
| 378 |
sysType was undefined. |
| 379 |
*/ |
| 380 |
int grabCmdArgs(){ |
| 381 |
int sysType; |
| 382 |
int i; |
| 383 |
|
| 384 |
sysType = -1; |
| 385 |
|
| 386 |
/* Handle model arguments first....*/ |
| 387 |
|
| 388 |
if (args_info.bilayer_given){ //Test for bilayer system. |
| 389 |
sysType = BILAYER; |
| 390 |
if ((args_info.water_given) && (args_info.lipid_given)){ |
| 391 |
strcpy( bsInfo.lipidName, args_info.lipid_arg ); |
| 392 |
strcpy( bsInfo.waterName, args_info.water_arg ); |
| 393 |
} |
| 394 |
else { |
| 395 |
sprintf( painCave.errMsg, |
| 396 |
"You must specify a lipid and water model for bilayer.\n" ); |
| 397 |
painCave.isFatal = 0; |
| 398 |
simError(); |
| 399 |
cmdline_parser_print_help(); |
| 400 |
} |
| 401 |
} |
| 402 |
|
| 403 |
// Test for nanoparticle system. |
| 404 |
if (args_info.nanoparticle_given){ |
| 405 |
sysType = NANOPARTICLE; |
| 406 |
if (!args_info.core_given){ |
| 407 |
sprintf( painCave.errMsg, |
| 408 |
"You must specify core model for nanoparticle.\n" ); |
| 409 |
painCave.isFatal = 0; |
| 410 |
simError(); |
| 411 |
cmdline_parser_print_help(); |
| 412 |
} |
| 413 |
|
| 414 |
// set core model |
| 415 |
strcpy( bsInfo.coreName, args_info.core_arg ); |
| 416 |
if (args_info.shell_given){ |
| 417 |
bsInfo.buildCoreShell = 1; |
| 418 |
strcpy( bsInfo.shellName, args_info.shell_arg ); |
| 419 |
|
| 420 |
|
| 421 |
} |
| 422 |
|
| 423 |
// Check for vacancies. |
| 424 |
if (args_info.vacancies_given){ |
| 425 |
|
| 426 |
if (!args_info.vacancyradius_given){ // Make sure that a vacancy radius was given. |
| 427 |
sprintf( painCave.errMsg, |
| 428 |
"You must specify a vacancy radius for building vacancies.\n" ); |
| 429 |
painCave.isFatal = 0; |
| 430 |
simError(); |
| 431 |
cmdline_parser_print_help(); |
| 432 |
} |
| 433 |
bsInfo.hasVacancies = 1; |
| 434 |
bsInfo.vacancyRadius = args_info.vacancyradius_arg; |
| 435 |
} |
| 436 |
else if (args_info.vacancyradius_given){ |
| 437 |
sprintf( painCave.errMsg, |
| 438 |
"You must specify vacancies=percent for vacancy radius.\n" ); |
| 439 |
painCave.isFatal = 0; |
| 440 |
simError(); |
| 441 |
cmdline_parser_print_help(); |
| 442 |
} |
| 443 |
|
| 444 |
if (args_info.randomparticle_given){ |
| 445 |
bsInfo.isRandomParticle = 1; |
| 446 |
bsInfo.soluteX = args_info.randomparticle_arg; |
| 447 |
} |
| 448 |
|
| 449 |
} |
| 450 |
/* ---------------Now do general arguments-----------------------*/ |
| 451 |
|
| 452 |
if (args_info.output_given){ //Output File (defaults to donkey if not specified. |
| 453 |
out_prefix = args_info.output_arg; |
| 454 |
have_prefix = 1; |
| 455 |
} |
| 456 |
|
| 457 |
if (args_info.include_given){ // Deal with multiple include files. |
| 458 |
for( i = 0; i < args_info.include_given;++i){ |
| 459 |
if( headInc == NULL ){ |
| 460 |
headInc = new includeLinked; |
| 461 |
headInc->next = NULL; |
| 462 |
strcpy( headInc->name, args_info.include_arg[i] ); |
| 463 |
} |
| 464 |
else{ |
| 465 |
prevInc = headInc; |
| 466 |
currInc = headInc->next; |
| 467 |
while( currInc != NULL ){ |
| 468 |
prevInc = currInc; |
| 469 |
currInc = prevInc->next; |
| 470 |
} |
| 471 |
currInc = new includeLinked; |
| 472 |
currInc->next = NULL; |
| 473 |
strcpy( currInc->name, args_info.include_arg[i] ); |
| 474 |
prevInc->next = currInc; |
| 475 |
} |
| 476 |
} |
| 477 |
} |
| 478 |
|
| 479 |
if (args_info.random_given){ // Random Particle |
| 480 |
isRandom = 1;; |
| 481 |
} |
| 482 |
|
| 483 |
if (args_info.inputs_num) { //Get input file name |
| 484 |
in_name = args_info.inputs[0]; |
| 485 |
cerr << in_name << "\n"; |
| 486 |
} |
| 487 |
else { |
| 488 |
sprintf( painCave.errMsg, |
| 489 |
"You must specify a input file name.\n" ); |
| 490 |
painCave.isFatal = 0; |
| 491 |
simError(); |
| 492 |
cmdline_parser_print_help(); |
| 493 |
|
| 494 |
} |
| 495 |
|
| 496 |
return sysType; |
| 497 |
} |
| 498 |
|
| 499 |
|
| 500 |
|
| 501 |
|
| 502 |
|
| 503 |
|
| 504 |
|
| 505 |
|
| 506 |
|
| 507 |
|
| 508 |
/*************************************************************************** |
| 509 |
* prints out the usage for the command line arguments, then exits. |
| 510 |
***************************************************************************/ |
| 511 |
|
| 512 |
void usage(){ |
| 513 |
(void)fprintf(stdout, |
| 514 |
"The proper usage is: %s [options] <input bass>\n" |
| 515 |
"\n" |
| 516 |
"Options:\n" |
| 517 |
"\n" |
| 518 |
" short:\n" |
| 519 |
" ------\n" |
| 520 |
" -h Display this message\n" |
| 521 |
" -o <prefix> The output prefix\n" |
| 522 |
" -I <include> File name that should be included at the top of the\n" |
| 523 |
" output bass file.\n" |
| 524 |
" -r toggle the random option\n" |
| 525 |
"\n" |
| 526 |
" long:\n" |
| 527 |
" -----\n" |
| 528 |
" --bilayer <lipid> <water> Tries to build a basic bilayer with the specified number\n" |
| 529 |
" of lipids in the input bass file. The bilayer will be\n" |
| 530 |
" surrounded by the number of solvent molecules given\n" |
| 531 |
" in the bass file.\n" |
| 532 |
" -note: combined with \"-r\" the simulation will start\n" |
| 533 |
" the lipids randomly oriented in a sea of waters.\n" |
| 534 |
"\n" |
| 535 |
"\n", |
| 536 |
program_name); |
| 537 |
exit(8); |
| 538 |
} |
