1 /* { dg-do compile { target { powerpc*-*-* && lp64 } } } */
2 /* { dg-skip-if "" { powerpc*-*-darwin* } } */
3 /* { dg-require-effective-target powerpc_p8vector_ok } */
4 /* { dg-options "-mdejagnu-cpu=power8 -O3 -funroll-loops" } */
5
6 #include <stddef.h>
7 #include <stdlib.h>
8 #include <math.h>
9 #include <string.h>
10
11 typedef long unsigned int size_t;
12 typedef struct _IO_FILE FILE;
13 typedef float real;
14 typedef real rvec[3];
15 typedef real matrix[3][3];
16 typedef real tensor[3][3];
17 enum
18 {
19 F_BONDS, F_G96BONDS, F_MORSE, F_CUBICBONDS, F_CONNBONDS, F_HARMONIC,
20 F_ANGLES, F_G96ANGLES, F_PDIHS, F_RBDIHS, F_IDIHS, F_LJ14, F_COUL14, F_LJ,
21 F_BHAM, F_LJLR, F_DISPCORR, F_SR, F_LR, F_WPOL, F_POSRES, F_DISRES,
22 F_DISRESVIOL, F_ORIRES, F_ORIRESDEV, F_ANGRES, F_ANGRESZ, F_SHAKE,
23 F_SHAKENC, F_SETTLE, F_DUMMY2, F_DUMMY3, F_DUMMY3FD, F_DUMMY3FAD,
24 F_DUMMY3OUT, F_DUMMY4FD, F_EQM, F_EPOT, F_EKIN, F_ETOT, F_TEMP, F_PRES,
25 F_DVDL, F_DVDLKIN, F_NRE
26 };
27 typedef union
28 {
29 struct
30 {
31 }
32 bham;
33 struct
34 {
35 real rA, krA, rB, krB;
36 }
37 harmonic;
38 }
39 t_iparams;
40 typedef struct
41 {
42 t_iparams *iparams;
43 }
44 t_idef;
45 typedef struct
46 {
47 }
48 t_inputrec;
49 typedef struct
50 {
51 }
52 t_commrec;
53 typedef struct
54 {
55 }
56 t_forcerec;
57 typedef struct
58 {
59 }
60 t_mdatoms;
61 typedef struct
62 {
63 }
64 t_filenm;
65 enum
66 {
67 eoPres, eoEpot, eoVir, eoDist, eoMu, eoForce, eoFx, eoFy, eoFz, eoPx, eoPy,
68 eoPz, eoPolarizability, eoDipole, eoObsNR, eoMemory =
69 eoObsNR, eoInter, eoUseVirial, eoNR
70 };
71 extern char *eoNames[eoNR];
72 typedef struct
73 {
74 int bPrint;
75 }
76 t_coupl_LJ;
77 typedef struct
78 {
79 int eObs;
80 t_iparams xi;
81 }
82 t_coupl_iparams;
83 typedef struct
84 {
85 real act_value[eoObsNR];
86 real av_value[eoObsNR];
87 real ref_value[eoObsNR];
88 int bObsUsed[eoObsNR];
89 int nLJ, nBU, nQ, nIP;
90 t_coupl_LJ *tcLJ;
91 }
92 t_coupl_rec;
93 void xvgr_legend ();
94 real calc_deviation ();
95 void pr_dev ();
96 static void
97 pr_ff (t_coupl_rec * tcr, real time, t_idef * idef, t_commrec * cr, int nfile,
98 t_filenm fnm[])
99 {
100 static FILE *prop;
101 static FILE **out = ((void *) 0);
102 static FILE **qq = ((void *) 0);
103 static FILE **ip = ((void *) 0);
104 char buf[256];
105 char *leg[] = {
106 "C12", "C6"
107 };
108 char **raleg;
109 int i, j, index;
110 if ((prop == ((void *) 0)) && (out == ((void *) 0)) && (qq == ((void *) 0))
111 && (ip == ((void *) 0)))
112 {
113 for (i = j = 0; (i < eoObsNR); i++)
114 {
115 if (tcr->bObsUsed[i])
116 {
117 raleg[j++] =
118 (__extension__
119 (__builtin_constant_p (eoNames[i])
120 && ((size_t) (const void *) ((eoNames[i]) + 1) -
121 (size_t) (const void *) (eoNames[i]) ==
122 1) ? (((const char *) (eoNames[i]))[0] ==
123 '\0' ? (char *) calloc ((size_t) 1,
124 (size_t) 1) : (
125 {
126 size_t
127 __len
128 =
129 strlen
130 (eoNames
131 [i])
132 +
133 1;
134 char
135 *__retval
136 =
137 (char
138 *)
139 malloc
140 (__len);
141 __retval;}
142 )): strdup (eoNames[i])));
143 raleg[j++] =
144 (__extension__
145 (__builtin_constant_p (buf)
146 && ((size_t) (const void *) ((buf) + 1) -
147 (size_t) (const void *) (buf) ==
148 1) ? (((const char *) (buf))[0] ==
149 '\0' ? (char *) calloc ((size_t) 1,
150 (size_t) 1) : (
151 {
152 size_t
153 __len
154 =
155 strlen
156 (buf)
157 +
158 1;
159 char
160 *__retval
161 =
162 (char
163 *)
164 malloc
165 (__len);
166 __retval;}
167 )): strdup (buf)));
168 }
169 }
170 if (tcr->nLJ)
171 {
172 for (i = 0; (i < tcr->nLJ); i++)
173 {
174 if (tcr->tcLJ[i].bPrint)
175 {
176 xvgr_legend (out[i], (sizeof (leg) / sizeof ((leg)[0])),
177 leg);
178 }
179 }
180 }
181 }
182 }
183
184 void
185 do_coupling (FILE * log, int nfile, t_filenm fnm[], t_coupl_rec * tcr, real t,
186 int step, real ener[], t_forcerec * fr, t_inputrec * ir,
187 int bMaster, t_mdatoms * md, t_idef * idef, real mu_aver,
188 int nmols, t_commrec * cr, matrix box, tensor virial,
189 tensor pres, rvec mu_tot, rvec x[], rvec f[], int bDoIt)
190 {
191 int i, j, ati, atj, atnr2, type, ftype;
192 real deviation[eoObsNR], prdev[eoObsNR], epot0, dist, rmsf;
193 real ff6, ff12, ffa, ffb, ffc, ffq, factor, dt, mu_ind;
194 int bTest, bPrint;
195 t_coupl_iparams *tip;
196 if (bPrint)
197 {
198 pr_ff (tcr, t, idef, cr, nfile, fnm);
199 }
200 for (i = 0; (i < eoObsNR); i++)
201 {
202 deviation[i] =
203 calc_deviation (tcr->av_value[i], tcr->act_value[i],
204 tcr->ref_value[i]);
205 prdev[i] = tcr->ref_value[i] - tcr->act_value[i];
206 }
207 if (bPrint)
208 pr_dev (tcr, t, prdev, cr, nfile, fnm);
209 for (i = 0; (i < atnr2); i++)
210 {
211 factor = dt * deviation[tip->eObs];
212 switch (ftype)
213 {
214 case F_BONDS:
215 if (fabs (tip->xi.harmonic.krA) > 1.2e-38)
216 idef->iparams[type].harmonic.krA *=
217 (1 + factor / tip->xi.harmonic.krA);
218 }
219 }
220 }