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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5504 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2011-01-07 21:42:19 +00:00
parent beabb5e05a
commit 140cdf9485
52 changed files with 417 additions and 220 deletions
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60
src/read_data.cpp
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@ -336,11 +336,14 @@ void ReadData::header(int flag)
// search line for header keyword and set corresponding variable
if (strstr(line,"atoms")) sscanf(line,"%lu",&atom->natoms);
else if (strstr(line,"bonds")) sscanf(line,"%lu",&atom->nbonds);
else if (strstr(line,"angles")) sscanf(line,"%lu",&atom->nangles);
else if (strstr(line,"dihedrals")) sscanf(line,"%lu",&atom->ndihedrals);
else if (strstr(line,"impropers")) sscanf(line,"%lu",&atom->nimpropers);
if (strstr(line,"atoms")) sscanf(line,BIGINT_FORMAT,&atom->natoms);
else if (strstr(line,"bonds")) sscanf(line,BIGINT_FORMAT,&atom->nbonds);
else if (strstr(line,"angles")) sscanf(line,BIGINT_FORMAT,&atom->nangles);
else if (strstr(line,"dihedrals")) sscanf(line,BIGINT_FORMAT,
&atom->ndihedrals);
else if (strstr(line,"impropers")) sscanf(line,BIGINT_FORMAT,
&atom->nimpropers);
else if (strstr(line,"atom types")) sscanf(line,"%d",&atom->ntypes);
else if (strstr(line,"bond types")) sscanf(line,"%d",&atom->nbondtypes);
@ -365,6 +368,17 @@ void ReadData::header(int flag)
} else break;
}
// error check on total system size
if (atom->natoms < 0 || atom->natoms > MAXBIGINT ||
atom->nbonds < 0 || atom->nbonds > MAXBIGINT ||
atom->nangles < 0 || atom->nangles > MAXBIGINT ||
atom->ndihedrals < 0 || atom->ndihedrals > MAXBIGINT ||
atom->nimpropers < 0 || atom->nimpropers > MAXBIGINT) {
if (flag == 0) error->one("System in data file is too big");
else error->all("System in data file is too big");
}
// check that exiting string is a valid section keyword
parse_keyword(1,flag);
@ -438,8 +452,10 @@ void ReadData::atoms()
MPI_Allreduce(&tmp,&natoms,1,MPI_LMP_BIGINT,MPI_SUM,world);
if (me == 0) {
if (screen) fprintf(screen," %lu atoms\n",natoms);
if (logfile) fprintf(logfile," %lu atoms\n",natoms);
char str[32];
sprintf(str," %s atoms\n",BIGINT_FORMAT);
if (screen) fprintf(screen,str,natoms);
if (logfile) fprintf(logfile,str,natoms);
}
if (natoms != atom->natoms) error->all("Did not assign all atoms correctly");
@ -529,8 +545,10 @@ void ReadData::velocities()
}
if (me == 0) {
if (screen) fprintf(screen," %lu velocities\n",natoms);
if (logfile) fprintf(logfile," %lu velocities\n",natoms);
char str[32];
sprintf(str," %s velocities\n",BIGINT_FORMAT);
if (screen) fprintf(screen,str,natoms);
if (logfile) fprintf(logfile,str,natoms);
}
}
@ -573,8 +591,10 @@ void ReadData::bonds()
if (!force->newton_bond) factor = 2;
if (me == 0) {
if (screen) fprintf(screen," %lu bonds\n",sum/factor);
if (logfile) fprintf(logfile," %lu bonds\n",sum/factor);
char str[32];
sprintf(str," %s bonds\n",BIGINT_FORMAT);
if (screen) fprintf(screen,str,sum/factor);
if (logfile) fprintf(logfile,str,sum/factor);
}
if (sum != factor*atom->nbonds) error->all("Bonds assigned incorrectly");
}
@ -618,8 +638,10 @@ void ReadData::angles()
if (!force->newton_bond) factor = 3;
if (me == 0) {
if (screen) fprintf(screen," %lu angles\n",sum/factor);
if (logfile) fprintf(logfile," %lu angles\n",sum/factor);
char str[32];
sprintf(str," %s angles\n",BIGINT_FORMAT);
if (screen) fprintf(screen,str,sum/factor);
if (logfile) fprintf(logfile,str,sum/factor);
}
if (sum != factor*atom->nangles) error->all("Angles assigned incorrectly");
}
@ -663,8 +685,10 @@ void ReadData::dihedrals()
if (!force->newton_bond) factor = 4;
if (me == 0) {
if (screen) fprintf(screen," %lu dihedrals\n",sum/factor);
if (logfile) fprintf(logfile," %lu dihedrals\n",sum/factor);
char str[32];
sprintf(str," %s dihedrals\n",BIGINT_FORMAT);
if (screen) fprintf(screen,str,sum/factor);
if (logfile) fprintf(logfile,str,sum/factor);
}
if (sum != factor*atom->ndihedrals)
error->all("Dihedrals assigned incorrectly");
@ -709,8 +733,10 @@ void ReadData::impropers()
if (!force->newton_bond) factor = 4;
if (me == 0) {
if (screen) fprintf(screen," %lu impropers\n",sum/factor);
if (logfile) fprintf(logfile," %lu impropers\n",sum/factor);
char str[32];
sprintf(str," %s impropers\n",BIGINT_FORMAT);
if (screen) fprintf(screen,str,sum/factor);
if (logfile) fprintf(logfile,str,sum/factor);
}
if (sum != factor*atom->nimpropers)
error->all("Impropers assigned incorrectly");