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/* getmmdb.c */
/* Get MMDB-derived Kinemages, PDB Files, Summaries using PDB acession numbers */
#include <ncbi.h>
#include <asn.h>
#include <mmdbapi.h> /* the MMDBAPI header */
#define NUMARGS 6
Args myargs[NUMARGS] = {
{"Input PDB Accession ",NULL,NULL,NULL,FALSE,'i',ARG_STRING,0.0,0,NULL},
{"OUTPUT Type \n0 = Summary File \n1 = PDB File, \n2 = Kinemage File",
"1","0","2",FALSE,'t',ARG_INT,0.0,0,NULL},
{"Output File Name",NULL,NULL,NULL,TRUE,'o',ARG_FILE_OUT,0.0,0,NULL},
{"Model Level \n0 = All Atom; 1=BackBone; 2=PDB models; 3=Vector; ","0","0","3",TRUE,'m',ARG_INT,0.0,0,NULL},
{"Kinemage Color Type \n0=Default, 1=By Number, 2=By Type, 3=By Temp, 4=By Atom",
"0","0","4",FALSE,'c',ARG_INT,0.0,0,NULL},
{"Kinemage Rendering \n0=V+HET; 11=...+BB; 15=...+RES; 31=...+ALT; 63=...+NMR ",
"0","0","63",FALSE,'r',ARG_INT,0.0,0,NULL}
};
Nlm_Int2 Main ()
{
Int2 iTest;
Byte bRender;
Int2 iColor;
PDNMS pdnmsModelstruc;
BiostrucPtr pbsBiostruc;
Char cOut[254];
FILE *pFile;
ErrSetFatalLevel(SEV_MAX);
if (! GetArgs("GetMMDB",NUMARGS,myargs))
return 1;
/* Initialize MMDBAPI */
if (! OpenMMDBAPI(0, NULL))
{
printf("Have not opened mmdbapi");
return 2;
}
/* load an ASN.1 Biostruc */
/* Any other method of obtaining a Biostruc is fine... */
/* This one does a built-in lookup of PDB accesion numbers */
/* then fetches the file using the Entrez clinet-server interface */
pbsBiostruc = FetchBiostrucPDB(myargs[0].strvalue, myargs[3].intvalue, 100);
if (pbsBiostruc == NULL)
{
printf("Have not fetched Biostruc");
return 3;
}
/* convert it into a Modelstruc pointed to by pdnmsModelstruc */
pdnmsModelstruc= MakeAModelstruc(pbsBiostruc);
if ( pdnmsModelstruc == NULL )
{
printf("Have not converted Biostruc");
return 4;
}
if (myargs[1].intvalue == 0) /* Summary */
{
if (!myargs[2].strvalue)
{
sprintf(cOut,"%s.sum", myargs[0].strvalue);
pFile = fopen(cOut, "w");
}
else
pFile = fopen(myargs[2].strvalue,"w");
iTest = WriteStructSummary(pdnmsModelstruc,pFile);
}
if (myargs[1].intvalue == 2) /* Kinemage */
{
bRender = (Byte) myargs[5].intvalue;
iColor = (Int2) myargs[4].intvalue;
if (!myargs[2].strvalue)
{
sprintf(cOut,"%s.kin", myargs[0].strvalue);
pFile = fopen(cOut, "w");
}
else
pFile = fopen(myargs[2].strvalue,"w");
iTest = WriteKinAllModel(pdnmsModelstruc,pFile,
iColor,bRender);
}
if (myargs[1].intvalue == 1) /* PDB */
{
if (!myargs[2].strvalue)
{
sprintf(cOut,"%s.pdb", myargs[0].strvalue);
pFile = fopen(cOut, "w");
}
else
pFile = fopen(myargs[2].strvalue,"w");
iTest = WritePDBAllModel(pdnmsModelstruc,pFile);
}
/* Free the Modelstruc (and its enclosed Biostruc) */
/* FreeAModelstruc(PDNMS pdnmsThis); not necessary */
/* This can be done individually - but all Modelstrucs */
/* remaining are freed in CloseMMDBAPI() */
/* Shut Down MMDBAPI */
CloseMMDBAPI();
return TRUE;
}
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