Lines Matching refs:mmdb
144 mmdb::MAJOR_VERSION,mmdb::MINOR_VERSION,mmdb::MICRO_VERSION, in printInstructions()
151 int readCoorFile ( mmdb::pstr FName, mmdb::RPManager MMDB ) { in readCoorFile()
154 mmdb::ERROR_CODE rc; in readCoorFile()
156 if (!MMDB) MMDB = new mmdb::Manager(); in readCoorFile()
158 MMDB->SetFlag ( mmdb::MMDBF_PrintCIFWarnings | in readCoorFile()
159 mmdb::MMDBF_IgnoreNonCoorPDBErrors | in readCoorFile()
160 mmdb::MMDBF_IgnoreDuplSeqNum ); in readCoorFile()
163 MMDB->PDBCleanup ( mmdb::PDBCLEAN_ELEMENT_STRONG ); in readCoorFile()
167 rc,mmdb::GetErrorDescription(rc) ); in readCoorFile()
178 case mmdb::MMDB_FILE_PDB : printf ( " PDB" ); break; in readCoorFile()
179 case mmdb::MMDB_FILE_CIF : printf ( " mmCIF" ); break; in readCoorFile()
180 case mmdb::MMDB_FILE_Binary : printf ( " MMDB binary" ); break; in readCoorFile()
190 int selectAtoms ( mmdb::PManager M, char ** argv, int & argNo, in selectAtoms()
191 mmdb::pstr & sel, int & selHnd ) { in selectAtoms()
199 mmdb::CreateCopy ( sel,argv[argNo] ); in selectAtoms()
201 mmdb::CreateCopy ( sel,"*" ); in selectAtoms()
203 M->Select ( selHnd,mmdb::STYPE_ATOM,sel,mmdb::SKEY_NEW ); in selectAtoms()
214 mmdb::CreateCopy ( sel,"*" ); in selectAtoms()
260 mmdb::PPManager M; in main()
261 mmdb::psvector name; in main()
262 mmdb::psvector selstring; in main()
263 mmdb::pstr fileout; in main()
264 mmdb::ivector selHnd; in main()
303 mmdb::InitMatType(); in main()
310 M = new mmdb::PManager[argc]; in main()
311 mmdb::GetVectorMemory ( name ,argc,0 ); in main()
312 mmdb::GetVectorMemory ( selstring,argc,0 ); in main()
313 mmdb::GetVectorMemory ( selHnd ,argc,0 ); in main()
329 mmdb::CreateCopy ( fileout,argv[argNo++] ); in main()
331 mmdb::CreateCopy ( name[nStructures],argv[argNo] ); in main()
339 mmdb::CreateCopy ( selstring[nStructures],"*" ); in main()
379 mmdb::FreeVectorMemory ( selstring,0 ); in main()
380 mmdb::FreeVectorMemory ( name ,0 ); in main()
381 mmdb::FreeVectorMemory ( selHnd ,0 ); in main()