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#include "pcwin.h" |
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#include "pcmod.h" |
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#include "pot.h" |
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#include "field.h" |
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#include "cutoffs.h" |
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#include "energies.h" |
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#include "utility.h" |
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#include "fix.h" |
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#include "atom_k.h" |
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#include "dipmom.h" |
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#include "job_control.h" |
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void reset_atom_data(void); |
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void reset_calc_parameters(void); |
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void zero_data(void); |
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void read_datafiles(char *); |
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void initialize_pcmodel(char *); |
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void set_field(void); |
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void set_field(int); |
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int get_field(void); |
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void message_alert(char *, char *); |
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// =================================== |
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void initialize_pcmodel(char *mmxfilename) |
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{ |
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int i; |
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int i,field; |
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user.dielec = FALSE; |
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units.dielec = 1.0; |
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dipolemom.total = 0.0; |
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zero_data(); |
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read_datafiles(mmxfilename); |
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set_field(); |
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set_field(MMX); |
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// initialize atom definitions |
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atom_def.natomtype = atom_k.natomtype; |
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for (i=1; i < MAXATOMTYPE; i++) |
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atom_def.weight[i] = atom_k.weight[i]; |
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strcpy(atom_def.symbol[i],atom_k.symbol[i]); |
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} |
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LPTYPE = 20; |
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if (field.type == MMX ||field.type == MM2 ||field.type == MM3 ) |
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LPTYPE = 20; |
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else |
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LPTYPE = 0; |
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field = get_field(); |
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Openbox.ftype = FTYPE_PCM; |
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Savebox.ftype = FTYPE_PCM; |
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default_intype = MMX; |
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default_outtype = MMX; |
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strcpy(Openbox.path,pcwindir); |
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strcpy(Savebox.path,pcwindir); |
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hbond_flag = TRUE; |
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pot.use_hbond = TRUE; |
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reset_calc_parameters(); |
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natom = 0; |
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/* minimizer control */ |
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cutoffs.pmecut = 9.0; |
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cutoffs.chrgcut = 100.0; |
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cutoffs.dipcut = 8.0; |
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/* solvation stuff */ |
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pot.use_bounds = FALSE; |
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pot.use_image = FALSE; |
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pot.use_deform = FALSE; |
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pot.use_solv = FALSE; |
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// fixed stuff |
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fx_atom.natom_fix = 0; |
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fx_dist.ndfix = 0; |
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fx_angle.nafix = 0; |
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fx_torsion.ntfix = 0; |
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restrain_atom.natom_restrain = 0; |
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// job control |
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job_control.use_charge = FALSE; |
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job_control.use_scale_charge = FALSE; |
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job_control.use_gbsa = FALSE; |
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job_control.scale = 1.0; |
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} |
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int initialize(void) |
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{ |
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natom = 0; |
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reset_calc_parameters(); |
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pot.use_bounds = FALSE; |
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pot.use_image = FALSE; |
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pot.use_deform = FALSE; |
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dipolemom.total = 0.0; |
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reset_atom_data(); |
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// reset_atom_data(); |
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return(0); |
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} |
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/* ============================================== */ |
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for (i = 0; i < MAXATOM; i++) |
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{ |
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atom[i].use = 0; |
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atom[i].x = 0.0F; atom[i].y = 0.0F; atom[i].z = 0.0F; |
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atom[i].charge = 0.0F; |
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atom[i].energy = 0.0F; |
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atom[i].atomnum = 0; |
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atom[i].formal_charge = 0; |
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atom[i].atomwt = 0.0; |
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atom[i].type = 0; |
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atom[i].mmx_type = 0; |
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atom[i].mm3_type = 0; |
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atom[i].mmff_type = 0; |
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atom[i].tclass = 0; |
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*atom[i].name = '\0'; |
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atom[i].flags = 0; |
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atom.use[i] = 0; |
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atom.x[i] = 0.0F; atom.y[i] = 0.0F; atom.z[i] = 0.0F; |
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atom.charge[i] = 0.0F; |
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atom.atomnum[i] = 0; |
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atom.formal_charge[i] = 0; |
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atom.atomwt[i] = 0.0; |
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atom.type[i] = 0; |
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atom.mmx_type[i] = 0; |
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atom.mm3_type[i] = 0; |
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atom.mmff_type[i] = 0; |
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atom.tclass[i] = 0; |
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*atom.name[i] = '\0'; |
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atom.flags[i] = 0; |
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for (j = 0; j < MAXIAT; j++) |
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{ |
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< |
atom[i].bo[j] = 0; |
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atom[i].iat[j] = 0; |
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atom.bo[i][j] = 0; |
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atom.iat[i][j] = 0; |
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} |
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} |
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} |
