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43 #include "gromacs/fileio/tpxio.h"
44 #include "gromacs/utility/smalloc.h"
45 #include "gromacs/math/vec.h"
47 #include "gromacs/utility/fatalerror.h"
58 #define NOT_FINISHED(l1, l2) \
59 printf("not finished yet: lines %d .. %d in %s\n", l1, l2, __FILE__)
61 void set_state_entries(t_state *state, const t_inputrec *ir)
65 /* The entries in the state in the tpx file might not correspond
66 * with what is needed, so we correct this here.
69 if (ir->efep != efepNO || ir->bExpanded)
71 state->flags |= (1<<estLAMBDA);
72 state->flags |= (1<<estFEPSTATE);
74 state->flags |= (1<<estX);
75 if (state->lambda == NULL)
77 snew(state->lambda, efptNR);
81 snew(state->x, state->nalloc);
83 if (EI_DYNAMICS(ir->eI))
85 state->flags |= (1<<estV);
88 snew(state->v, state->nalloc);
93 state->flags |= (1<<estSDX);
94 if (state->sd_X == NULL)
96 /* sd_X is not stored in the tpx file, so we need to allocate it */
97 snew(state->sd_X, state->nalloc);
102 state->flags |= (1<<estCGP);
103 if (state->cg_p == NULL)
105 /* cg_p is not stored in the tpx file, so we need to allocate it */
106 snew(state->cg_p, state->nalloc);
111 if (ir->ePBC != epbcNONE)
113 state->flags |= (1<<estBOX);
114 if (PRESERVE_SHAPE(*ir))
116 state->flags |= (1<<estBOX_REL);
118 if ((ir->epc == epcPARRINELLORAHMAN) || (ir->epc == epcMTTK))
120 state->flags |= (1<<estBOXV);
122 if (ir->epc != epcNO)
124 if (IR_NPT_TROTTER(ir) || (IR_NPH_TROTTER(ir)))
127 state->flags |= (1<<estNHPRES_XI);
128 state->flags |= (1<<estNHPRES_VXI);
129 state->flags |= (1<<estSVIR_PREV);
130 state->flags |= (1<<estFVIR_PREV);
131 state->flags |= (1<<estVETA);
132 state->flags |= (1<<estVOL0);
136 state->flags |= (1<<estPRES_PREV);
141 if (ir->etc == etcNOSEHOOVER)
143 state->flags |= (1<<estNH_XI);
144 state->flags |= (1<<estNH_VXI);
147 if (ir->etc == etcVRESCALE)
149 state->flags |= (1<<estTC_INT);
152 init_gtc_state(state, state->ngtc, state->nnhpres, ir->opts.nhchainlength); /* allocate the space for nose-hoover chains */
153 init_ekinstate(&state->ekinstate, ir);
155 init_energyhistory(&state->enerhist);
156 init_df_history(&state->dfhist, ir->fepvals->n_lambda);
157 state->swapstate.eSwapCoords = ir->eSwapCoords;
161 void init_parallel(t_commrec *cr, t_inputrec *inputrec,
164 bcast_ir_mtop(cr, inputrec, mtop);