#include "structures.h"#include <string>#include <deque>Go to the source code of this file.
Namespaces | |
| namespace | std |
Functions | |
| void | compress_psf_file (Molecule *mol, char *psfFileName, Parameters *param, SimParameters *simParam, ConfigList *cfgList) |
| template<typename T> | |
| int | lookupCstPool (const vector< T > &pool, const T &val) |
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Definition at line 319 of file CompressPsf.C. References buildExclusions(), g_cfgList, g_mol, g_param, g_simParam, integrateAllAtomSigs(), outputPsfFile(), and readPsfFile(). Referenced by Molecule::Molecule(). 00320 {
00321
00322 g_mol = mol;
00323 g_param = param;
00324 g_simParam = simParam; //used for building exclusions
00325 g_cfgList = cfgList; //used for integrating extra bonds
00326
00327 //read psf files
00328 readPsfFile(psfFileName);
00329
00330 integrateAllAtomSigs();
00331
00332 buildExclusions();
00333
00334
00335 char *outFileName = new char[strlen(psfFileName)+10];
00336 sprintf(outFileName, "%s.inter", psfFileName);
00337 FILE *ofp = fopen(outFileName, "w");
00338 delete [] outFileName;
00339 //output compressed psf file
00340 outputPsfFile(ofp);
00341 fclose(ofp);
00342 }
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Definition at line 17 of file CompressPsf.h. Referenced by buildExclusions(), getAngleData(), getAtomData(), getBondData(), getCrosstermData(), getDihedralData(), getExtraBonds(), getImproperData(), and integrateAllAtomSigs(). 00018 {
00019 for(int i=0; i<pool.size(); i++)
00020 {
00021 if(pool[i]==val)
00022 return i;
00023 }
00024 return -1;
00025 }
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1.3.9.1