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/* { dg-do compile { target { powerpc*-*-* && lp64 } } } */
/* { dg-skip-if "" { powerpc*-*-darwin* } } */
/* { dg-require-effective-target powerpc_p8vector_ok } */
/* { dg-options "-mdejagnu-cpu=power8 -O3 -funroll-loops" } */
#include <stddef.h>
#include <stdlib.h>
#include <math.h>
#include <string.h>
typedef long unsigned int size_t;
typedef struct _IO_FILE FILE;
typedef float real;
typedef real rvec[3];
typedef real matrix[3][3];
typedef real tensor[3][3];
enum
{
F_BONDS, F_G96BONDS, F_MORSE, F_CUBICBONDS, F_CONNBONDS, F_HARMONIC,
F_ANGLES, F_G96ANGLES, F_PDIHS, F_RBDIHS, F_IDIHS, F_LJ14, F_COUL14, F_LJ,
F_BHAM, F_LJLR, F_DISPCORR, F_SR, F_LR, F_WPOL, F_POSRES, F_DISRES,
F_DISRESVIOL, F_ORIRES, F_ORIRESDEV, F_ANGRES, F_ANGRESZ, F_SHAKE,
F_SHAKENC, F_SETTLE, F_DUMMY2, F_DUMMY3, F_DUMMY3FD, F_DUMMY3FAD,
F_DUMMY3OUT, F_DUMMY4FD, F_EQM, F_EPOT, F_EKIN, F_ETOT, F_TEMP, F_PRES,
F_DVDL, F_DVDLKIN, F_NRE
};
typedef union
{
struct
{
}
bham;
struct
{
real rA, krA, rB, krB;
}
harmonic;
}
t_iparams;
typedef struct
{
t_iparams *iparams;
}
t_idef;
typedef struct
{
}
t_inputrec;
typedef struct
{
}
t_commrec;
typedef struct
{
}
t_forcerec;
typedef struct
{
}
t_mdatoms;
typedef struct
{
}
t_filenm;
enum
{
eoPres, eoEpot, eoVir, eoDist, eoMu, eoForce, eoFx, eoFy, eoFz, eoPx, eoPy,
eoPz, eoPolarizability, eoDipole, eoObsNR, eoMemory =
eoObsNR, eoInter, eoUseVirial, eoNR
};
extern char *eoNames[eoNR];
typedef struct
{
int bPrint;
}
t_coupl_LJ;
typedef struct
{
int eObs;
t_iparams xi;
}
t_coupl_iparams;
typedef struct
{
real act_value[eoObsNR];
real av_value[eoObsNR];
real ref_value[eoObsNR];
int bObsUsed[eoObsNR];
int nLJ, nBU, nQ, nIP;
t_coupl_LJ *tcLJ;
}
t_coupl_rec;
void xvgr_legend ();
real calc_deviation ();
void pr_dev ();
static void
pr_ff (t_coupl_rec * tcr, real time, t_idef * idef, t_commrec * cr, int nfile,
t_filenm fnm[])
{
static FILE *prop;
static FILE **out = ((void *) 0);
static FILE **qq = ((void *) 0);
static FILE **ip = ((void *) 0);
char buf[256];
char *leg[] = {
"C12", "C6"
};
char **raleg;
int i, j, index;
if ((prop == ((void *) 0)) && (out == ((void *) 0)) && (qq == ((void *) 0))
&& (ip == ((void *) 0)))
{
for (i = j = 0; (i < eoObsNR); i++)
{
if (tcr->bObsUsed[i])
{
raleg[j++] =
(__extension__
(__builtin_constant_p (eoNames[i])
&& ((size_t) (const void *) ((eoNames[i]) + 1) -
(size_t) (const void *) (eoNames[i]) ==
1) ? (((const char *) (eoNames[i]))[0] ==
'\0' ? (char *) calloc ((size_t) 1,
(size_t) 1) : (
{
size_t
__len
=
strlen
(eoNames
[i])
+
1;
char
*__retval
=
(char
*)
malloc
(__len);
__retval;}
)): strdup (eoNames[i])));
raleg[j++] =
(__extension__
(__builtin_constant_p (buf)
&& ((size_t) (const void *) ((buf) + 1) -
(size_t) (const void *) (buf) ==
1) ? (((const char *) (buf))[0] ==
'\0' ? (char *) calloc ((size_t) 1,
(size_t) 1) : (
{
size_t
__len
=
strlen
(buf)
+
1;
char
*__retval
=
(char
*)
malloc
(__len);
__retval;}
)): strdup (buf)));
}
}
if (tcr->nLJ)
{
for (i = 0; (i < tcr->nLJ); i++)
{
if (tcr->tcLJ[i].bPrint)
{
xvgr_legend (out[i], (sizeof (leg) / sizeof ((leg)[0])),
leg);
}
}
}
}
}
void
do_coupling (FILE * log, int nfile, t_filenm fnm[], t_coupl_rec * tcr, real t,
int step, real ener[], t_forcerec * fr, t_inputrec * ir,
int bMaster, t_mdatoms * md, t_idef * idef, real mu_aver,
int nmols, t_commrec * cr, matrix box, tensor virial,
tensor pres, rvec mu_tot, rvec x[], rvec f[], int bDoIt)
{
int i, j, ati, atj, atnr2, type, ftype;
real deviation[eoObsNR], prdev[eoObsNR], epot0, dist, rmsf;
real ff6, ff12, ffa, ffb, ffc, ffq, factor, dt, mu_ind;
int bTest, bPrint;
t_coupl_iparams *tip;
if (bPrint)
{
pr_ff (tcr, t, idef, cr, nfile, fnm);
}
for (i = 0; (i < eoObsNR); i++)
{
deviation[i] =
calc_deviation (tcr->av_value[i], tcr->act_value[i],
tcr->ref_value[i]);
prdev[i] = tcr->ref_value[i] - tcr->act_value[i];
}
if (bPrint)
pr_dev (tcr, t, prdev, cr, nfile, fnm);
for (i = 0; (i < atnr2); i++)
{
factor = dt * deviation[tip->eObs];
switch (ftype)
{
case F_BONDS:
if (fabs (tip->xi.harmonic.krA) > 1.2e-38)
idef->iparams[type].harmonic.krA *=
(1 + factor / tip->xi.harmonic.krA);
}
}
}
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