int iscan(int argc,char *argv[],int *i)
{
- int var;
+ int var=0;
if (argc > (*i)+1) {
if (!sscanf(argv[++(*i)],"%d",&var))
gmx_large_int_t istepscan(int argc,char *argv[],int *i)
{
- gmx_large_int_t var;
+ gmx_large_int_t var=0;
if (argc > (*i)+1) {
if (!sscanf(argv[++(*i)],gmx_large_int_pfmt,&var))
double dscan(int argc,char *argv[],int *i)
{
- double var;
+ double var=0;
if (argc > (*i)+1) {
if (!sscanf(argv[++(*i)],"%lf",&var))
{
FILE *fpin_ptr;
t_genalg *ga;
- double ff,cr;
+ double ff=0,cr=0;
int i,j;
/*------Initializations----------------------------*/
}
status = 0;
+ Vlr = 0;
dvdl = 0;
switch (fr->eeltype)
{
}
PRINT_SEPDVDL("PME mesh",Vlr,dvdl);
}
- else
- {
- /* Energies and virial are obtained later from the PME nodes */
- /* but values have to be zeroed out here */
- Vlr=0.0;
- }
break;
case eelEWALD:
Vlr = do_ewald(fplog,FALSE,ir,x,fr->f_novirsum,
PRINT_SEPDVDL("Ewald long-range",Vlr,dvdl);
break;
default:
- Vlr = 0;
gmx_fatal(FARGS,"No such electrostatics method implemented %s",
eel_names[fr->eeltype]);
}
gmx_fatal(FARGS,"Error %d in long range electrostatics routine %s",
status,EELTYPE(fr->eeltype));
}
+ /* Note that with separate PME nodes we get the real energies later */
enerd->dvdl_lin[efptCOUL] += dvdl;
enerd->term[F_COUL_RECIP] = Vlr + Vcorr;
if (debug)
char *grpname, /* groupnames */
*micname;
int ngx, /* nr. of atomsin sol group */
- nmic; /* nr. of atoms in micelle */
+ nmic=0; /* nr. of atoms in micelle */
t_topology *top; /* topology */
int ePBC;
atom_id *index, /* indices for solvent group */
- *micelle;
+ *micelle=NULL;
gmx_bool bMicel = FALSE; /* think we're a micel */
t_filenm fnm[] = { /* files for g_order */
{ efTRX, "-f", NULL, ffREAD }, /* trajectory file */
int gmx_sorient(int argc,char *argv[])
{
t_topology top;
- int ePBC;
+ int ePBC=-1;
char title[STRLEN];
t_trxstatus *status;
int natoms;