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34 * GROwing Monsters And Cloning Shrimps
42 #include "gromacs/fileio/tpxio.h"
47 #include "gmx_fatal.h"
54 #include "gmx_random.h"
60 #define NOT_FINISHED(l1, l2) \
61 printf("not finished yet: lines %d .. %d in %s\n", l1, l2, __FILE__)
63 void set_state_entries(t_state *state, const t_inputrec *ir, int nnodes)
67 /* The entries in the state in the tpx file might not correspond
68 * with what is needed, so we correct this here.
71 if (ir->efep != efepNO || ir->bExpanded)
73 state->flags |= (1<<estLAMBDA);
74 state->flags |= (1<<estFEPSTATE);
76 state->flags |= (1<<estX);
77 if (state->lambda == NULL)
79 snew(state->lambda, efptNR);
83 snew(state->x, state->nalloc);
85 if (EI_DYNAMICS(ir->eI))
87 state->flags |= (1<<estV);
90 snew(state->v, state->nalloc);
95 state->flags |= (1<<estSDX);
96 if (state->sd_X == NULL)
98 /* sd_X is not stored in the tpx file, so we need to allocate it */
99 snew(state->sd_X, state->nalloc);
104 state->flags |= (1<<estCGP);
105 if (state->cg_p == NULL)
107 /* cg_p is not stored in the tpx file, so we need to allocate it */
108 snew(state->cg_p, state->nalloc);
111 if (EI_SD(ir->eI) || ir->eI == eiBD || ir->etc == etcVRESCALE || ETC_ANDERSEN(ir->etc))
113 state->nrng = gmx_rng_n();
115 if (EI_SD(ir->eI) || ir->eI == eiBD || ETC_ANDERSEN(ir->etc))
117 /* This will be correct later with DD */
118 state->nrng *= nnodes;
119 state->nrngi *= nnodes;
121 state->flags |= ((1<<estLD_RNG) | (1<<estLD_RNGI));
122 snew(state->ld_rng, state->nrng);
123 snew(state->ld_rngi, state->nrngi);
132 state->nmcrng = gmx_rng_n();
133 snew(state->mc_rng, state->nmcrng);
134 snew(state->mc_rngi, 1);
138 if (ir->ePBC != epbcNONE)
140 state->flags |= (1<<estBOX);
141 if (PRESERVE_SHAPE(*ir))
143 state->flags |= (1<<estBOX_REL);
145 if ((ir->epc == epcPARRINELLORAHMAN) || (ir->epc == epcMTTK))
147 state->flags |= (1<<estBOXV);
149 if (ir->epc != epcNO)
151 if (IR_NPT_TROTTER(ir) || (IR_NPH_TROTTER(ir)))
154 state->flags |= (1<<estNHPRES_XI);
155 state->flags |= (1<<estNHPRES_VXI);
156 state->flags |= (1<<estSVIR_PREV);
157 state->flags |= (1<<estFVIR_PREV);
158 state->flags |= (1<<estVETA);
159 state->flags |= (1<<estVOL0);
163 state->flags |= (1<<estPRES_PREV);
168 if (ir->etc == etcNOSEHOOVER)
170 state->flags |= (1<<estNH_XI);
171 state->flags |= (1<<estNH_VXI);
174 if (ir->etc == etcVRESCALE)
176 state->flags |= (1<<estTC_INT);
179 init_gtc_state(state, state->ngtc, state->nnhpres, ir->opts.nhchainlength); /* allocate the space for nose-hoover chains */
180 init_ekinstate(&state->ekinstate, ir);
182 init_energyhistory(&state->enerhist);
183 init_df_history(&state->dfhist, ir->fepvals->n_lambda);
187 void init_parallel(t_commrec *cr, t_inputrec *inputrec,
190 bcast_ir_mtop(cr, inputrec, mtop);
192 if (inputrec->eI == eiBD || EI_SD(inputrec->eI) || ETC_ANDERSEN(inputrec->etc))
194 /* Make sure the random seeds are different on each node */
195 inputrec->ld_seed += cr->nodeid;