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#ifndef __SYSBUILD_H__ |
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#define __SYSBUILD_H__ |
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#include "MoleculeStamp.hpp" |
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#define STR_LENGTH 500 |
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#define RAND_SEED 1337 |
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typedef struct{ |
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char* in_name; |
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char* out_prefix; |
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int isRandom; |
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} sysBuildInfo; |
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typedef struct{ |
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char name[200]; |
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int nMol; |
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bwMolLinked* next; |
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} bwMolLinked; |
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typedef struct includeTag{ |
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char name[STR_LENGTH]; |
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struct includeTag* next; |
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} includeLinked; |
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typedef struct{ |
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char forceField[200]; |
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char ensemble[100]; |
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includeLinked* includes; |
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char* outPrefix; |
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char forceField[STR_LENGTH]; |
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char ensemble[STR_LENGTH]; |
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char lattice[STR_LENGTH]; |
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double targetTemp; |
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double dt; |
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double runTime; |
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double boxX, boxY, boxZ; |
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int nComponents; |
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bwMolLinked* components; |
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int totNmol; |
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int* componentsNmol; |
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MoleculeStamp** compStamps; |
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int havePressure; |
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int haveTauBarrostat; |
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int haveTauTemp; |
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int haveTauBarostat; |
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int haveTauThermostat; |
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int haveQmass; |
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double targetPressure; |
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double tauBarrostat; |
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double tauTemp; |
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double tauBarostat; |
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double tauThermostat; |
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double Qmass; |
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} bassWriteInfo; |
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int latticeType; // Type of lattice corresponting to the |
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// types defined in latticeBuilder.hpp |
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int isRandomParticle; // Build a random nanoparticle. |
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int hasVacancies; // Build nanoparticle with vacancies. |
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int buildCoreShell; // logical to build a core-shell particle |
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double soluteX; // more fraction of solute in random nanoparticle |
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double paticleRadius; // nanoparticle total radius |
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double coreRadius; // nanoparticle core radius |
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double shellRadius; // nanoparticle shell radius (unused) |
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double latticeSpacing; // lattice spacing for lattice in builder |
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double vacancyRadius; // Radius surrounding the core-shell interface to |
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// build vacancies in. |
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double vacancyFraction; // Fraction of interface region to be converted to vacancies. |
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extern void writeBass( char* out_prefix, bassWriteInfo &bwInfo ); |
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char lipidName[STR_LENGTH]; |
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char waterName[STR_LENGTH]; |
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char coreName[STR_LENGTH]; |
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char shellName[STR_LENGTH]; |
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} bassInfo; |
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extern void writeBass( void ); |
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extern bassInfo bsInfo; |
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#endif // __sysbuild_h__ |
