extern Pointer ReadFromTPASmart (CharPtr accn, Uint2Ptr datatype, Uint2Ptr entityID)
{
Char cmmd [256];
Pointer dataptr;
FILE* fp;
Char path [PATH_MAX];
Char err_path [PATH_MAX];
if (datatype != NULL) {
*datatype = 0;
}
if (entityID != NULL) {
*entityID = 0;
}
if (StringHasNoText (accn)) return NULL;
if (tpasmartfetchcmd == NULL) {
if (GetAppParam ("SEQUIN", "TPASMART", "FETCHSCRIPT", NULL, cmmd, sizeof (cmmd))) {
tpasmartfetchcmd = StringSaveNoNull (cmmd);
}
}
if (tpasmartfetchcmd == NULL) return NULL;
TmpNam (path);
#ifdef OS_UNIX
sprintf (err_path, "%s.err", path);
sprintf (cmmd, "csh %s %s > %s 2>%s", tpasmartfetchcmd, accn, path, err_path);
system (cmmd);
#endif
#ifdef OS_MSWIN
sprintf (cmmd, "%s %s -o %s", tpasmartfetchcmd, accn, path);
system (cmmd);
#endif
fp = FileOpen (path, "r");
if (fp == NULL) {
FileRemove (path);
return NULL;
}
dataptr = ReadAsnFastaOrFlatFile (fp, datatype, entityID, FALSE, FALSE, TRUE, FALSE);
FileClose (fp);
FileRemove (path);
#ifdef OS_UNIX
FileRemove (err_path);
#endif
return dataptr;
}
void WorkspaceWork::RemoveFile()
{
int i = filelist.GetCursor();
int s = filelist.GetSbPos();
bool separator = false;
if(i >= 0 && i < fileindex.GetCount()) {
int fx = fileindex[i];
separator = actual.file[fx].separator;
if(separator && closed.Find(GetActiveSepfo()) >= 0) {
int px = fx;
while(--px >= 0 && !actual.file[fx].separator)
;
if(px >= 0) {
int c = closed.Find(Sepfo(GetActivePackage(), actual.file[px]));
if(c >= 0)
closed.Unlink(c);
}
}
actual.file.Remove(fx);
}
if(separator || IsAux())
SaveLoadPackageNS(false);
else
SaveLoadPackage(false);
if (separator || FileRemove()) {
filelist.SetSbPos(s);
filelist.SetCursor(i);
}
}
QByteArray QFileIOService::ExecuteRDSCommand(QRDSServer &rdsserver, quint8 command, const QMap<QString, QString> &map)
{
QByteArray ret;
switch (command)
{
case QBrowseDirCommand:
return BrowseDir(rdsserver, map);
break;
case QFileReadCommand:
return FileRead(rdsserver, map);
break;
case QFileWriteCommand:
return FileWrite(rdsserver, map);
break;
case QFileRenameCommand:
return FileRename(rdsserver, map);
break;
case QFileRemoveFileCommand:
return FileRemove(rdsserver, map, true);
break;
case QFileRemoveDirectoryCommand:
return FileRemove(rdsserver, map, false);
break;
case QFileExistCommand:
return Existence(rdsserver, map);
break;
case QFileCreateDirCommand:
return CreateDir(rdsserver, map);
break;
case QFileGetRootDirCommand:
return GetRootDir(rdsserver);
break;
}
return ret;
}
void DirRemove( const char *path )
{
int i;
int numFiles;
fileInfo_t *pFileInfo;
char new_path[256];
pFileInfo = (fileInfo_t*) malloc( sizeof(fileInfo_t) * MAX_DIR_FILES );
if( !pFileInfo ) {
#ifdef _DEBUG
printf("DirRemove : malloc() failed.\n");
#endif
return;
}
numFiles = DirGetContents( path, NULL, pFileInfo, MAX_DIR_FILES );
for( i = 0; i < numFiles; i++ )
{
if( pFileInfo[i].flags & FLAG_DIRECTORY )
{
// build new path
strcpy( new_path, path );
strcat( new_path, pFileInfo[i].name );
strcat( new_path, "/" );
DirRemove( new_path );
}
else
{
strcpy( new_path, path );
strcat( new_path, pFileInfo[i].name );
FileRemove( new_path );
}
}
// all files have been removed so we can delete the directory now
FileRmdir( path );
free(pFileInfo);
}
Int2 Main()
{
static Char pcUname[2000]="";
/* Arg -l to keep the log file */
Int2 retval = 0;
#ifdef OS_UNIX
struct utsname utsbuf;
#endif
#define NUMARGS 1
static Nlm_Arg myargs[NUMARGS] = {
/*0*/ { "Keep error.log file?", "F", NULL, NULL, TRUE, 'l', ARG_BOOLEAN, 0.0, 0, NULL} };
if ( !Nlm_GetArgs("Benchtraj", NUMARGS, myargs) ) return 1;
ErrSetOptFlags(EO_SHOW_SEVERITY|EO_SHOW_CODES|EO_LOG_FILELINE|EO_SHOW_USERSTR|EO_SHOW_ERRTEXT|EO_BEEP|EO_WAIT_KEY|EO_LOGTO_USRFILE);
#ifdef OS_UNIX
/* use uname to get sysinfo */
if (uname(&utsbuf)>=0) {
sprintf(pcUname,"%s %s %s %s %s\n",utsbuf.sysname,utsbuf.nodename,utsbuf.release,utsbuf.version,utsbuf.machine);
}
#else
#ifdef OS_MSWIN
/* assume ver is available */
if (GetMSWinVerInfo(pcUname)!=ERR_SUCCESS) {
StringCpy(pcUname,"Not Available\n");
}
#endif
#endif
printf("OS Reported:\n%s\n",pcUname);
retval = TRADESBenchmark();
if (!myargs[0].intvalue) FileRemove("error.log");
return retval;
}
NLM_EXTERN Boolean VecScreenAsynchronousRequest (
CharPtr database,
BioseqPtr bsp,
VQUEUE* queue,
VecScreenResultProc resultproc,
VecScreenAnnounceProc announceproc,
VoidPtr userdata
)
{
CONN conn;
FILE *fp;
Char path [PATH_MAX];
Char str [128];
if (bsp == NULL || queue == NULL || resultproc == NULL) return FALSE;
if (StringHasNoText (database)) {
database = "UniVec";
}
sprintf (str, "db=%s", database);
conn = VecScreenOpenConnection (str);
if (conn == NULL) return FALSE;
TmpNam (path);
fp = FileOpen (path, "w");
BioseqToFasta (bsp, fp, ISA_na (bsp->mol));
FileClose (fp);
fp = FileOpen (path, "r");
QUERY_CopyFileToQuery (conn, fp);
FileClose (fp);
QUERY_SendQuery (conn);
VecScreen_AddToQueue (queue, resultproc, announceproc, userdata, conn, bsp);
FileRemove (path);
return TRUE;
}
NLM_EXTERN void ViewSortedProteins (SeqEntryPtr sep)
{
Char path [PATH_MAX];
FILE *fp;
if (sep == NULL) return;
TmpNam (path);
fp = FileOpen(path, "w");
if (fp == NULL) {
Message (MSG_ERROR, "Unable to open %s", path);
return;
}
WriteSortedProteinsToFile (fp, sep);
FileClose(fp);
LaunchGeneralTextViewer (path, "Sorted Proteins");
FileRemove (path);
}
static Int2 LIBCALLBACK TPASmartBioseqFetchFunc (Pointer data)
{
BioseqPtr bsp;
Char cmmd [256];
Pointer dataptr;
Uint2 datatype;
Uint2 entityID;
FILE* fp;
OMProcControlPtr ompcp;
ObjMgrProcPtr ompp;
Char path [PATH_MAX];
Char err_path [PATH_MAX];
SeqEntryPtr sep = NULL;
SeqIdPtr sip;
TextSeqIdPtr tsip;
ompcp = (OMProcControlPtr) data;
if (ompcp == NULL) return OM_MSG_RET_ERROR;
ompp = ompcp->proc;
if (ompp == NULL) return OM_MSG_RET_ERROR;
sip = (SeqIdPtr) ompcp->input_data;
if (sip == NULL) return OM_MSG_RET_ERROR;
if (sip->choice != SEQID_TPG) return OM_MSG_RET_ERROR;
tsip = (TextSeqIdPtr) sip->data.ptrvalue;
if (tsip == NULL || StringHasNoText (tsip->accession)) return OM_MSG_RET_ERROR;
if (tpasmartfetchcmd == NULL) {
if (GetAppParam ("SEQUIN", "TPASMART", "FETCHSCRIPT", NULL, cmmd, sizeof (cmmd))) {
tpasmartfetchcmd = StringSaveNoNull (cmmd);
}
}
if (tpasmartfetchcmd == NULL) return OM_MSG_RET_ERROR;
TmpNam (path);
#ifdef OS_UNIX
sprintf (err_path, "%s.err", path);
sprintf (cmmd, "csh %s %s > %s 2>%s", tpasmartfetchcmd, tsip->accession, path, err_path);
system (cmmd);
#endif
#ifdef OS_MSWIN
sprintf (cmmd, "%s %s -o %s", tpasmartfetchcmd, tsip->accession, path);
system (cmmd);
#endif
fp = FileOpen (path, "r");
if (fp == NULL) {
FileRemove (path);
#ifdef OS_UNIX
FileRemove (err_path);
#endif
return OM_MSG_RET_ERROR;
}
dataptr = ReadAsnFastaOrFlatFile (fp, &datatype, &entityID, FALSE, FALSE, TRUE, FALSE);
FileClose (fp);
FileRemove (path);
#ifdef OS_UNIX
FileRemove (err_path);
#endif
if (dataptr == NULL) return OM_MSG_RET_OK;
sep = GetTopSeqEntryForEntityID (entityID);
if (sep == NULL) return OM_MSG_RET_ERROR;
bsp = BioseqFindInSeqEntry (sip, sep);
ompcp->output_data = (Pointer) bsp;
ompcp->output_entityID = ObjMgrGetEntityIDForChoice (sep);
return OM_MSG_RET_DONE;
}
//==================================================================
bool FileManagerAndroid::GrabFile(const char* pFileName, DVec<U8> &out_data, const char* pMode)
{
DFUNCTION();
DLOG("File: %s", pFileName);
#if defined(ANDROID)
bool prefs = isPrefsMode( pMode );
if (prefs)
{
// Read from the prefs storage
DLOG("Grabbing file (prefs): %s", pFileName);
char *contents = ::DoReadPrefs(pFileName);
if (0 == contents)
{
DLOG("Failed to open the file");
return false;
}
// Decode into binary
size_t binLength = 0;
void *binData = FromBase64(contents, &binLength);
free(contents);
if (binData == 0)
{
DPRINT("!! File '%s' was not base64 format. Rejecting.", pFileName);
return false;
}
// Copy into output array and free original
// TODO: Could be sped up by pre-calculating length and not
// copying.
out_data.resize(binLength);
memcpy(&out_data[0], binData, binLength);
free(binData);
DLOG("copied %d bytes", binLength);
return true;
}
::FileLoad(pFileName);
int datasize;
void *data;
if (!FileGetData(pFileName, &data, &datasize))
{
//DASSTHROW(0, ("failed loading file '%s'", pFileName));
return false;
}
out_data.resize(datasize);
DVERBOSE("GrabFile: memcpy-ing '%s', %d bytes", pFileName, datasize);
memcpy(&out_data[0], data, datasize);
FileRemove(pFileName);
DVERBOSE("GrabFile: released");
#endif
return true;
}
static BioseqPtr FetchBioseqFromSmartNotId (CharPtr accn, Uint2Ptr pEntityID)
{
BioseqPtr bsp;
Char cmmd [256];
Pointer dataptr;
Uint2 datatype;
Uint2 entityID;
FILE* fp;
OMProcControlPtr ompcp;
ObjMgrProcPtr ompp;
Char path [PATH_MAX];
Char err_path [PATH_MAX];
SeqEntryPtr sep = NULL;
SeqIdPtr sip;
TextSeqIdPtr tsip;
Int4 gi = 0;
ValNodePtr vnp;
time_t t1, t2;
if (srcchkfetchcmd == NULL) {
if (GetAppParam ("SEQUIN", "TBL_CHK", "FETCHSCRIPT", NULL, cmmd, sizeof (cmmd))) {
srcchkfetchcmd = StringSaveNoNull (cmmd);
}
}
if (srcchkfetchcmd == NULL) {
if (GetAppParam ("SEQUIN", "SMART", "FETCHSCRIPT", NULL, cmmd, sizeof (cmmd))) {
srcchkfetchcmd = StringSaveNoNull (cmmd);
}
}
if (srcchkfetchcmd == NULL) return NULL;
TmpNam (path);
t1 = time(NULL);
#ifdef OS_UNIX
sprintf (err_path, "%s.err", path);
sprintf (cmmd, "csh %s %s > %s 2>%s", srcchkfetchcmd, accn, path, err_path);
system (cmmd);
#endif
#ifdef OS_MSWIN
sprintf (cmmd, "%s %s -o %s", srcchkfetchcmd, accn, path);
system (cmmd);
#endif
fp = FileOpen (path, "r");
if (fp == NULL) {
FileRemove (path);
#ifdef OS_UNIX
FileRemove (err_path);
#endif
return OM_MSG_RET_ERROR;
}
dataptr = ReadAsnFastaOrFlatFile (fp, &datatype, &entityID, FALSE, FALSE, TRUE, FALSE);
FileClose (fp);
FileRemove (path);
#ifdef OS_UNIX
FileRemove (err_path);
#endif
if (dataptr == NULL) return NULL;
sep = GetTopSeqEntryForEntityID (entityID);
if (sep == NULL) return NULL;
sip = SmartGuessMakeId (accn);
bsp = BioseqFindInSeqEntry (sip, sep);
sip = SeqIdFree (sip);
if (debug_mode) {
t2 = time(NULL);
if (t2 - t1 > 1) {
printf("Time to download %s from SMART:%d\n", accn, t2 - t1);
}
}
if (pEntityID != NULL) {
*pEntityID = entityID;
}
return bsp;
}
int copyFile(char *src, char*dst, int compressFlag, long *compressedFileSize) {
// compress = 1 means inflate
// compress = 0 means just copy
// compress = -1 means deflate
time_t timeStamp;
char *copyBuffer1 = NULL;
char *copyBuffer2 = NULL;
char *uncompressedBytesArray = NULL;
char *compressedBytesArray = NULL;
copyBuffer1 = malloc(COPYBUFFER_SIZE);
copyBuffer2 = malloc(COPYBUFFER_SIZE);
uncompressedBytesArray = malloc(UNCOMPRESSED_ARRAY_SIZE);
compressedBytesArray = malloc(COMPRESSED_ARRAY_SIZE);
if ((copyBuffer1 == NULL) || (copyBuffer2 == NULL) ||
(uncompressedBytesArray == NULL) || (compressedBytesArray == NULL)) {
if (copyBuffer1 != NULL)
free(copyBuffer1);
if (copyBuffer2 != NULL)
free(copyBuffer2);
if (uncompressedBytesArray != NULL)
free(uncompressedBytesArray);
if (compressedBytesArray != NULL)
free(compressedBytesArray);
SCP_LOG("out of memory in copyFile", __FUNCTION__);
}
SCP_LOG("CopyFile src:%s, dst:%s, compressFlag:%d", __FUNCTION__, src, dst, compressFlag);
size_t bufsize = COPYBUFFER_SIZE;
int retVal = 0;
int didFileHeader = 0;
FILE *fdout;
if (compressedFileSize != NULL)
*compressedFileSize = 0;
fdout = fopen(dst, "w");
// if we are out of space, try removing the original first and reopening the file
if (fdout == NULL) {
FileRemove(dst);
fdout = fopen(dst, "w");
}
if (fdout != NULL) {
SCP_LOG("OPENED! output file %s", __FUNCTION__, dst);
FILE *fdin;
if (NULL != (fdin = fopen(src, "r"))) {
SCP_LOG("OPENED! input %s", __FUNCTION__, src);
while (!feof(fdin)) {
int bytes = 0;
if (compressFlag == 0) {
bytes = fread((void*)copyBuffer1, 1, bufsize, fdin);
SCP_LOG("READ %d bytes when tried %d bytes", __FUNCTION__, bytes, bufsize);
}
if (compressFlag < 0) {
if (!didFileHeader) {
compFileHeader_t header;
if(UiUtil_GetLocalTime( &timeStamp) == 0){
header.creationTime = timeStamp;
}
else {
header.creationTime = time(NULL);
}
header.version = COMP_VERSION;
int bout = fwrite((void*)&header, 1, sizeof(compFileHeader_t), fdout);
if (bout != sizeof(compFileHeader_t)) {
SCP_LOG("Tried to write %d bytes to %s and only wrote %d", __FUNCTION__, sizeof(compFileHeader_t), dst, bout);
retVal = -1;
break;
} else {
SCP_LOG("Wrote file header to %s", __FUNCTION__, dst);
}
didFileHeader = 1;
}
bytes = fread((void*)copyBuffer1, 1, bufsize, fdin);
SCP_LOG("READ %d bytes when tried %d bytes", __FUNCTION__, bytes, bufsize);
int compLen = bytes;
compress(copyBuffer2, &compLen, copyBuffer1, bytes);
SCP_LOG("Compressed %d bytes into %d bytes", __FUNCTION__, bytes, compLen);
if (bytes == compLen) {
SCP_LOG("No compression needed for this block.", __FUNCTION__);
memcpy(copyBuffer2, copyBuffer1, bytes);
}
compBlockHeader_t *header = (compBlockHeader_t*)copyBuffer1;
header->compressedBytes = compLen;
header->uncompressedBytes = bytes;
char *startOfData = copyBuffer1+sizeof(compBlockHeader_t);
memcpy(startOfData, copyBuffer2, compLen);
bytes = sizeof(compBlockHeader_t)+compLen;
if (compressedFileSize != NULL) {
*compressedFileSize += (long)bytes;;
}
}
if (compressFlag > 0) {
if (!didFileHeader) {
compFileHeader_t header;
if (fread((void*)&header, 1, sizeof(compFileHeader_t), fdin) != sizeof(compFileHeader_t)) {
SCP_LOG("Tried to READ %d bytes of header and didn't", __FUNCTION__, sizeof(compFileHeader_t));
break;
}
if (header.version != COMP_VERSION) {
SCP_LOG("Unsuported compress file verison %d", __FUNCTION__, header.version);
retVal = -1;
break;
}
didFileHeader = 1;
}
compBlockHeader_t header;
if (fread((void*)&header, 1, sizeof(compBlockHeader_t), fdin) != sizeof(compBlockHeader_t)) {
SCP_LOG("Tried to READ %d bytes of header and didn't", __FUNCTION__, sizeof(compBlockHeader_t));
break;
}
SCP_LOG("READ %d bytes of header. %d compressed bytes and %d uncompressed bytes", __FUNCTION__, sizeof(compBlockHeader_t), header.compressedBytes, header.uncompressedBytes);
if ((header.compressedBytes == 0) && (header.uncompressedBytes == 0)) {
SCP_LOG("Tail header read. EOF!", __FUNCTION__);
break;
}
if ((header.compressedBytes > COMPRESSED_ARRAY_SIZE) || (header.compressedBytes <= 0)) {
SCP_LOG("Compressed bytes should be 0-%d and it's %d", __FUNCTION__, COMPRESSED_ARRAY_SIZE, header.compressedBytes);
retVal = -1;
break;
}
if ((header.uncompressedBytes > UNCOMPRESSED_ARRAY_SIZE) || (header.uncompressedBytes <= 0)) {
SCP_LOG("Uncompressed bytes should be 1-%d and it's %d", __FUNCTION__, UNCOMPRESSED_ARRAY_SIZE, header.uncompressedBytes);
retVal = -1;
break;
}
if (fread(copyBuffer1, 1, header.compressedBytes, fdin) != header.compressedBytes) {
SCP_LOG("Tried to READ %d bytes of data and didn't", __FUNCTION__, header.compressedBytes);
retVal = -1;
break;
}
SCP_LOG("READ %d bytes of data.", __FUNCTION__, header.compressedBytes);
if (header.uncompressedBytes > header.compressedBytes) {
SCP_LOG("About to decompress %d bytes", __FUNCTION__, header.compressedBytes);
int uncompBytes = inflater(copyBuffer2, COPYBUFFER_SIZE, copyBuffer1, header.compressedBytes);
SCP_LOG("Decompressed %d bytes into %d bytes", __FUNCTION__, header.compressedBytes, uncompBytes);
memcpy(copyBuffer1, copyBuffer2, uncompBytes);
SCP_LOG("DECOMP:%2048s", __FUNCTION__, dst);
bytes = uncompBytes;
} else {
SCP_LOG("NO DECOMP NEEDED.", __FUNCTION__);
bytes = header.compressedBytes;
}
}
if (bytes > 0) {
SCP_LOG("Writing %d bytes to %s", __FUNCTION__, bytes, dst);
int bout = fwrite((void*)copyBuffer1, 1, bytes, fdout);
if (bout != bytes) {
SCP_LOG("Tried to write %d bytes to %s and only wrote %d", __FUNCTION__, bytes, dst, bout);
retVal = -1;
break;
} else {
SCP_LOG("Wrote %d bytes to %s", __FUNCTION__, bytes, dst);
}
} else {break;}
}
if (compressFlag < 0) {
compBlockHeader_t tailHeader;
tailHeader.compressedBytes = 0;
tailHeader.uncompressedBytes = 0;
int bout = fwrite((void*)&tailHeader, 1, sizeof(compBlockHeader_t), fdout);
if (bout != sizeof(compBlockHeader_t)) {
SCP_LOG("Tried to write tail header to %s and only wrote %d", __FUNCTION__, dst, bout);
retVal = -1;
} else {
if (compressedFileSize != NULL) {
*compressedFileSize += (long)bout;
}
SCP_LOG("Wrote tail header to %s", __FUNCTION__, dst);
}
}
fclose(fdin);
SCP_LOG("Closed fdin", __FUNCTION__);
} else {
SCP_LOG("Unable to fopen input file %s", __FUNCTION__, src);
retVal = -1;
}
fclose(fdout);
SCP_LOG("Closed fdout", __FUNCTION__);
} else {
SCP_LOG("Unable to fopen %s as writeable.", __FUNCTION__, dst);
retVal = -1;
}
SCP_LOG("CopyFile returning %d", __FUNCTION__, retVal);
free(compressedBytesArray);
free(uncompressedBytesArray);
free(copyBuffer2);
free(copyBuffer1);
return retVal;
}
static TrajErr TRADESBenchmark(void)
{
/* protein is 1CDZ, same as beta protein - mixed alpha/beta protein 96 AA */
static Char sequence[]="ELPDFFQGKHFFLYGEFPGDERRKLIRYVTAFNGELEDYMSDRVQFVITAQEWDPSFEEALMDNPSLAFVRPRWIYSCNEKQKLLPHQLYGVVPQA";
CharPtr pc;
FILE *f;
Char fnamseq[PATH_MAX];
Char fnam[PATH_MAX];
Char fnamtrj[PATH_MAX];
Char fnuturndb[PATH_MAX];
Int2 err,numAA,cnt;
Int4 randseed,dbsize;
pMakeTrjParamBlock mkdata;
pFoldTrajParamBlock foldtrajprm;
CPUTimePtr pTime1,pTime2,pTime3,pTime4;
BiostrucPtr bspBiostruc;
PDNMS pdnmsModelstruc;
PMSD pmsdHead;
PDNML pdnmlModel;
PMLD pmldThis;
BiostrucIdPtr pbi=NULL;
BiostrucDescrPtr pbd=NULL;
printf("%d is the CODEBASE version here.\n6502:UNIX x86_32, 6503003:UNIX x86_64, 6500:Win32, 6401:UNIX PPC_32\n\n", S4VERSION);
sprintf(fnuturndb,"UTURNDB"); /* to clean up errant U-Turn files CWVH 2010 */
if (!OPENMMDBAPI(0,NULL)) {
ErrPostEx(SEV_ERROR,2,1,"Unable to open MMDBAPI");
return ERR_FAIL;
}
printf("One moment, opening rotamer library...\n");
if (LoadRotLib()!=ERR_SUCCESS) {
ErrPostEx(SEV_ERROR,1,8,"Cannot open rotamer library (%s%s) - if the file is missing, please re-install the software",CFG_local_datafilepath,NEWSCWRL_FNAM);
return ERR_FAIL;
}
pc=DFPTmpNam(FALSE,FALSE);
if ((f=FileOpen(pc,"w"))==NULL) {
CLOSEMMDBAPI();
FreeRotLib();
ErrPostEx(SEV_ERROR,errno,1,"Failed to open %s file",pc);
return ERR_FAIL;
}
fprintf(f,"%s\n",sequence);
/* Make sure disk space was sufficient to write to file */
if (fflush(f)==EOF) {
FileClose(f);
CLOSEMMDBAPI();
FreeRotLib();
ErrPostEx(SEV_ERROR,errno,1,"Failed to write to %s file",pc);
return ERR_FAIL;
}
FileClose(f);
StringCpy(fnamseq,pc);
sprintf(fnam,"%s%s",CFG_local_datafilepath,BENCH_TRAJ);
sprintf(fnamtrj,"%s%s%s",CFG_local_datafilepath,BENCH_TRAJ,ASN_EXT);
mkdata = (pMakeTrjParamBlock)MemNew(sizeof(MakeTrjParamBlock));
mkdata->TrajMethod = 2; /* from sequence */
mkdata->valfnamin = NULL;
mkdata->pcChain = NULL;
mkdata->modelnum = 1;
mkdata->startres = 1;
mkdata->endres = 0;
mkdata->peakheight = 100;
mkdata->noise = 0;
mkdata->savechi = 0;
mkdata->sigma_x = 0.0;
mkdata->sigma_y = 0.0;
mkdata->temperature = 0;
mkdata->timestep = 0.0;
mkdata->seqfnamin = fnamseq;
mkdata->tgtype = 4;
mkdata->sstrufname = NULL;
mkdata->DoRPS = FALSE;
mkdata->uturn = FALSE;
mkdata->SStruinput = FALSE;
mkdata->trjfnamout = fnam;
mkdata->comprtype = USE_RLE;
mkdata->constrfnamin = NULL;
mkdata->units=UNITS_ARBITRARY;
mkdata->templat=NULL;
mkdata->zhangwindsize = 0;
mkdata->alignfile=NULL;
mkdata->ssmask=NULL;
mkdata->dumpcsv=0;
mkdata->benchmark=1;
mkdata->all_coil = (Boolean)(FALSE);
mkdata->all_beta = (Boolean)(FALSE);
/* ensure config file is set right, even if user may have fudged it */
if (SetConfigFileValues(WALK_PHIPSI,50.0/*errtol*/, 0.25/*abbb*/, 0.50/*absc*/, 0.0/*tunnelprob*/)!=ERR_SUCCESS) {
CLOSEMMDBAPI();
FreeRotLib();
mkdata=MemFree(mkdata);
FileRemove(pc);
#ifdef OS_UNIX
ErrPostEx(SEV_ERROR,0,0,"Unable to write config file .foldtrajrc, cannot continue");
#else
ErrPostEx(SEV_FATAL,0,0,"Unable to write config file foldtraj.ini, cannot continue");
#endif
return ERR_FAIL;
}
printf("Predicting secondary structure and generating trajectory distribution...\n");
pTime1=CPUTimeMeasure();
MakeTrj((VoidPtr)mkdata);
printf("MadeTrj complete, unpacking ASN.1 Trajectory Graph\n");
pTime2=CPUTimeMeasure();
mkdata=MemFree(mkdata);
FileRemove(fnamseq);
if (UnPackAsnTrajGraph(fnam,&numAA,sequence,NULL,&pbi,&pbd,NULL)==NULL) {
CLOSEMMDBAPI();
FreeRotLib();
FileRemove(fnamtrj);
ErrPostEx(SEV_ERROR,2,3,"Unable to read trajectory distribution %s, please create a new one",fnam);
return ERR_FAIL;
}
randseed=54374;
RandomSeed(randseed);
StringCpy(tmpskelfname,DFPTmpNam(FALSE,FALSE));
/* make the ASN.1 file for this protein's chemical graph */
BuildSkelASN(sequence,tmpskelfname);
InitBSPLog(randseed,sequence,totalstruc);
TGInit(tmpdbasename,DB_READ,&dbsize);
printf("Folding protein...\n");
pTime3=CPUTimeMeasure();
for (cnt=0;cnt<100;cnt++) {
bspBiostruc=NULL;
bspBiostruc=MIMEBiostrucAsnGet(tmpskelfname,"r",NULL);
if (bspBiostruc==NULL) {
CLOSEMMDBAPI();
FreeRotLib();
FileRemove(fnamtrj);
BSFree(bspTempLog);
FileRemove(tmpskelfname);
TGClose();
CleanUpDB(tmpdbasename);
CleanUpDB(fnuturndb);
ErrPostEx(SEV_ERROR,3,1,"Unable to fetch Biostruc");
return ERR_FAIL;
}
if (pbi!=NULL) {
if (bspBiostruc->id!=NULL)
AsnGenericChoiceSeqOfFree(bspBiostruc->id,(AsnOptFreeFunc)BiostrucIdFree);
bspBiostruc->id=pbi;
pbi=NULL;
}
if (pbd!=NULL) {
if (bspBiostruc->descr!=NULL)
AsnGenericChoiceSeqOfFree(bspBiostruc->descr,(AsnOptFreeFunc)BiostrucDescrFree);
bspBiostruc->descr=pbd;
pbd=NULL;
}
/* now the chemical graph is correctly in memory as a modelstruc, with
co-ordinates (and hence PALDs) assigned only to a-carbons */
pdnmsModelstruc=MakeAModelstruc(bspBiostruc);
if (pdnmsModelstruc==NULL) {
CLOSEMMDBAPI();
FreeRotLib();
FileRemove(fnamtrj);
BSFree(bspTempLog);
FileRemove(tmpskelfname);
TGClose();
CleanUpDB(tmpdbasename);
CleanUpDB(fnuturndb);
ErrPostEx(SEV_ERROR,4,1,"Unable to convert Biostruc to Modelstruc. Please ensure your protein only contains the 20 standard amino acids.");
return ERR_FAIL;
}
pmsdHead=(PMSD)(pdnmsModelstruc->data.ptrvalue);
/* remove ppAsnOrder for all models so it will be rebuilt
in WriteAsnAllModel */
pdnmlModel=pmsdHead->pdnmlModels;
while (pdnmlModel) {
pmldThis=(PMLD)(pdnmlModel->data.ptrvalue);
if (pmldThis->ppAsnOrder) {
PTRVectorFree(pmldThis->ppAsnOrder,0);
pmldThis->ppAsnOrder=NULL;
}
pdnmlModel=pdnmlModel->next;
}
if (dbsize!=((PMMD)((pmsdHead->pdnmmHead)->data.ptrvalue))->iResCount) {
CLOSEMMDBAPI();
FreeRotLib();
FreeAModelstruc(pdnmsModelstruc);
BSFree(bspTempLog);
FileRemove(fnamtrj);
FileRemove(tmpskelfname);
TGClose();
CleanUpDB(tmpdbasename);
CleanUpDB(fnuturndb);
ErrPostEx(SEV_ERROR,1,1,"protein length inconsistency error, expect: %d actual: %d, possibly due to corrupt trajectory file; aborting",((PMMD)((pmsdHead->pdnmmHead)->data.ptrvalue))->iResCount,dbsize);
return ERR_FAIL;
}
foldtrajprm=(pFoldTrajParamBlock)MemNew(sizeof(FoldTrajParamBlock));
foldtrajprm->pmsdRoot=pmsdHead;
foldtrajprm->Model=1;
foldtrajprm->err=0;
foldtrajprm->gen=0;
foldtrajprm->errorfile=NULL;
/* do the folding here */
TRADEProtein((VoidPtr)foldtrajprm,1);
err=foldtrajprm->err;
foldtrajprm=MemFree(foldtrajprm);
FreeAModelstruc(pdnmsModelstruc);
if (err!=ERR_SUCCESS && err!=ERR_INCOMPLETE) {
FileRemove(fnamtrj);
FileRemove(tmpskelfname);
BSFree(bspTempLog);
TGClose();
CleanUpDB(tmpdbasename);
CleanUpDB(fnuturndb);
CLOSEMMDBAPI();
FreeRotLib();
ErrPostEx(SEV_ERROR,1,1,"Benchtraj returned a folding error %d",err);
return ERR_FAIL;
}
}
pTime4=CPUTimeMeasure();
FileRemove(fnamtrj);
FileRemove(tmpskelfname);
BSFree(bspTempLog);
TGClose();
CleanUpDB(tmpdbasename);
CleanUpDB(fnuturndb);
CLOSEMMDBAPI();
FreeRotLib();
printf("Benchmark complete.\n\nSummary\n-------\n Usr time Sys time\n -------- --------\n");
printf("Maketrj %9.3f %9.3f\nFoldtraj %9.3f %9.3f\n\n",CPUTimeGetUser(pTime2)-CPUTimeGetUser(pTime1),CPUTimeGetSys(pTime2)-CPUTimeGetSys(pTime1),CPUTimeGetUser(pTime4)-CPUTimeGetUser(pTime3),CPUTimeGetSys(pTime4)-CPUTimeGetSys(pTime3));
printf("Benchtraj successful\n");
return ERR_SUCCESS;
}
/*----------------------------------------------------------------------------
> Function Name: RtStatus_t DeleteAllRecords(int32_t StartingCluster,FindData_t *_finddata)
FunctionType: Reentrant
Inputs: 1) StartingCluster
2) FindData_t structure
Outputs: Returns an Error if function fails
Description: Deletes all the files and directories of the specified path
<
----------------------------------------------------------------------------*/
RtStatus_t DeleteAllRecords(int32_t StartingCluster, FindData_t * _finddata)
{
RtStatus_t RetValue = SUCCESS;
int32_t HandleNumber = 0;
uint8_t Buf[5];
int32_t TemphandleNumber = 0;
ClearData(_finddata);
PutWord(Buf, 0x2e2a, 0);
Buf[2] = 0x2a;
while (1) {
TemphandleNumber = HandleNumber;
if ((HandleNumber = FindFirst(_finddata, (uint8_t *) Buf)) < 0) {
/* FindFirst function returns handle number with setting mode = READ + DIRECTORY
so we have to set write mode for this handle */
HandleNumber = TemphandleNumber;
Handle[HandleNumber].HandleActive = 1;
Handle[HandleNumber].Mode =
(FileSystemModeTypes_t) (Handle[HandleNumber].Mode | WRITE_MODE);
if ((RetValue = ChangeToLowLevelDir(HandleNumber, _finddata, StartingCluster)) < 0) {
Freehandle(HandleNumber);
return RetValue;
}
ClearData(_finddata);
Freehandle(HandleNumber);
continue;
}
Handle[HandleNumber].Mode =
(FileSystemModeTypes_t) (Handle[HandleNumber].Mode | WRITE_MODE);
if ((_finddata->attrib & DIRECTORY) == DIRECTORY) {
if ((RetValue = ChangeToLowLevelDir(HandleNumber, _finddata, StartingCluster)) < 0) {
Freehandle(HandleNumber);
return RetValue;
}
ClearData(_finddata);
Freehandle(HandleNumber);
continue;
} else {
if ((RetValue = FileRemove(_finddata->startrecord - 1, HandleNumber)) < 0) {
Freehandle(HandleNumber);
return RetValue;
}
}
while (1) {
if ((RetValue = FindNext(HandleNumber, _finddata)) < 0) {
if ((RetValue = ChangeToLowLevelDir(HandleNumber, _finddata, StartingCluster)) < 0) {
Freehandle(HandleNumber);
return RetValue;
}
ClearData(_finddata);
Freehandle(HandleNumber);
break;
}
if ((_finddata->attrib & DIRECTORY) == DIRECTORY) {
if ((RetValue = ChangeToLowLevelDir(HandleNumber, _finddata, StartingCluster)) < 0) {
Freehandle(HandleNumber);
return RetValue;
}
ClearData(_finddata);
Freehandle(HandleNumber);
break;
} else {
if ((RetValue = FileRemove(_finddata->startrecord - 1, HandleNumber)) < 0) {
Freehandle(HandleNumber);
return RetValue;
}
}
}
} // while(1)
}
void DIGCLIENT DIGCliRemove( char const *name, dig_open mode )
{
FileRemove( name, mode );
}
/*----------------------------------------------------------------------------
> Function Name: RtStatus_t ChangeToLowLevelDir(int32_t HandleNumber,FindData_t *_finddata,int32_t StartingCluster)
FunctionType: Reentrant
Inputs: 1) Handle Number
2) FindData_t Structure
3) Starting Cluster
Outputs: Returns SUCCESS on success else an Error Code
Description: Changes to low level directory if available within the given directory
and updates the Handle
<
----------------------------------------------------------------------------*/
RtStatus_t ChangeToLowLevelDir(int32_t HandleNumber, FindData_t * _finddata,
int32_t StartingCluster)
{
RtStatus_t RetValue = SUCCESS;
int32_t RecordNumber;
uint8_t Buffer[32];
int32_t ClusterNumber = 0;
uint8_t Buf[5];
// int64_t lTemp;
PutWord(Buf, 0x2e2e, 0);
if ((RetValue = Fseek(HandleNumber, -DIRRECORDSIZE, SEEK_CUR)))
return RetValue;
if ((RetValue = Isdirectoryempty(HandleNumber)) == SUCCESS) {
if ((ReadDirectoryRecord(HandleNumber, 0, Buffer)) <= 0)
return ERROR_OS_FILESYSTEM_NO_MATCHING_RECORD;
// sdk2.6 changed this from right shift to a left shift.
ClusterNumber =
((FSGetWord(Buffer, DIR_FSTCLUSLOOFFSET)) |
(FSGetWord(Buffer, DIR_FSTCLUSHIOFFSET) << 16));
if ((RetValue = Fseek(HandleNumber, 0, SEEK_SET)) < 0)
return RetValue;
if ((RetValue = Chdir((uint8_t *) & Buf)) < 0)
return RetValue;
Handle[HandleNumber] = Handle[CWD_HANDLE];
if ((RecordNumber = DelGetRecordNumber(HandleNumber, ClusterNumber)) < 0)
return ERROR_OS_FILESYSTEM_NO_MATCHING_RECORD;
if ((RetValue = FileRemove(RecordNumber, HandleNumber)) < 0)
return RetValue;
if (Handle[HandleNumber].StartingCluster ==
MediaTable[Handle[HandleNumber].Device].RootdirCluster
|| Handle[HandleNumber].StartingCluster == StartingCluster)
return ERROR_OS_FILESYSTEM_DIR_NOT_REMOVABLE;
return SUCCESS;
}
if ((ReadDirectoryRecord(HandleNumber, (_finddata->startrecord - 1), Buffer)) <= 0)
return ERROR_OS_FILESYSTEM_NO_MATCHING_RECORD;
if ((RetValue = Fseek(HandleNumber, -DIRRECORDSIZE, SEEK_CUR)))
return RetValue;
// sdk2.6 changed this from a right shift to a left shift.
ClusterNumber =
((FSGetWord(Buffer, DIR_FSTCLUSLOOFFSET)) | (FSGetWord(Buffer, DIR_FSTCLUSHIOFFSET) << 16));
UpdateHandle(HandleNumber, ClusterNumber);
Handle[CWD_HANDLE] = Handle[HandleNumber];
return SUCCESS;
}
void DIGCLIENTRY( Remove )( char const *name, dig_open mode )
{
FileRemove( name, DIG2WVOpenMode( mode ) );
}
static Boolean LIBCALLBACK SecondVecScreenCallback (
CONN conn,
Nlm_VoidPtr userdata,
EIO_Status status
)
{
VQueuePtr cqp;
FILE *fp;
Char line [256];
Char path [PATH_MAX];
CharPtr rid;
CharPtr sttus;
CharPtr str;
Boolean success = FALSE;
Boolean waiting = FALSE;
/* look for waiting, failure, or success */
cqp = (VQueuePtr) userdata;
TmpNam (path);
fp = FileOpen (path, "w");
QUERY_CopyResultsToFile (conn, fp);
FileClose (fp);
fp = FileOpen (path, "r");
str = ReadALine (line, sizeof (line), fp);
while (str != NULL) {
if (! StringHasNoText (line)) {
if (line [0] == '>') {
if (StringNICmp (line, ">Vector", 7) == 0) {
rid = StringStr (line, "RID: ");
if (rid != NULL) {
rid += 5;
sttus = StringStr (rid, " Status: ");
if (sttus != NULL) {
*sttus = '\0';
sttus += 9;
if (StringCmp (cqp->rid, rid) != 0) {
ErrPostEx (SEV_ERROR, 0, 0, "RID mismatch '%s' vs '%s'", cqp->rid, rid);
cqp->done = TRUE;
} else if (StringStr (sttus, "FAILED") != NULL) {
cqp->done = TRUE;
} else if (StringStr (sttus, "unknown") != NULL) {
ErrPostEx (SEV_ERROR, 0, 0, "RID unknown '%s'", rid);
cqp->done = TRUE;
} else if (StringStr (sttus, "SUCCESS") != NULL) {
success = TRUE;
} else if (StringStr (sttus, "WAITING") != NULL) {
waiting = TRUE;
/*
Message (MSG_POST, "WAITING");
*/
}
}
}
} else if (StringNICmp (line, ">Message", 8) == 0) {
str = ReadALine (line, sizeof (line), fp);
while (str != NULL && StringNCmp (line, "//", 2) != 0) {
Message (MSG_POST, "%s\n", str);
if (StringStr (line, "FAILURE") != NULL) {
if (! waiting) {
cqp->done = TRUE;
}
}
str = ReadALine (line, sizeof (line), fp);
}
}
}
}
str = ReadALine (line, sizeof (line), fp);
}
FileClose (fp);
if (success) {
cqp->resultproc (path, cqp->userdata, cqp->rid, cqp->seqid, success);
cqp->done = TRUE;
} else if (cqp->done) {
cqp->resultproc (NULL, cqp->userdata, cqp->rid, cqp->seqid, success);
}
FileRemove (path);
return TRUE;
}
static Boolean LIBCALLBACK FirstVecScreenCallback (
CONN conn,
Nlm_VoidPtr userdata,
EIO_Status status
)
{
VQueuePtr cqp;
FILE *fp;
Char line [256];
Char path [PATH_MAX];
CharPtr rid;
CharPtr rtoe;
CharPtr str;
long int val;
/* read rID or failure message */
cqp = (VQueuePtr) userdata;
TmpNam (path);
fp = FileOpen (path, "w");
QUERY_CopyResultsToFile (conn, fp);
FileClose (fp);
fp = FileOpen (path, "r");
str = ReadALine (line, sizeof (line), fp);
while (str != NULL) {
if (! StringHasNoText (line)) {
if (line [0] == '>') {
if (StringNICmp (line, ">Vector", 7) == 0) {
rid = StringStr (line, "RID: ");
if (rid != NULL) {
rid += 5;
rtoe = StringStr (rid, " RTOE: ");
if (rtoe != NULL) {
*rtoe = '\0';
rtoe += 7;
StringNCpy_0 (cqp->rid, rid, sizeof (cqp->rid));
if (sscanf (rtoe, "%ld", &val) == 1) {
cqp->estTime = (time_t) val;
cqp->secondsToWait = (Int2) val + 2;
} else {
cqp->secondsToWait = 15;
}
if (cqp->secondsToWait > 15) {
cqp->secondsToWait = 15;
}
if (cqp->announceproc != NULL) {
cqp->announceproc (rid, cqp->seqid, (Int2) val);
}
}
} else if (StringStr (line, "FAILED") != NULL) {
cqp->done = TRUE;
if (cqp->resultproc != NULL) {
cqp->resultproc (NULL, cqp->userdata, cqp->rid, cqp->seqid, FALSE);
}
}
} else if (StringNICmp (line, ">Message", 8) == 0) {
str = ReadALine (line, sizeof (line), fp);
while (str != NULL && StringNCmp (line, "//", 2) != 0) {
Message (MSG_POST, "%s\n", str);
if (StringStr (line, "FAILURE") != NULL) {
cqp->done = TRUE;
}
str = ReadALine (line, sizeof (line), fp);
}
}
}
}
str = ReadALine (line, sizeof (line), fp);
}
FileClose (fp);
FileRemove (path);
return TRUE;
}
