smd/smdlib/smd_init.F

14       character*80 tag
21       tag = operation
22       if(tag.eq."energy") then
24      >       pname//'energy is not here'//tag,0, 0)
25       else if(tag.eq."dynamics") then
27       else if(tag.eq."fragment") then
31      >       pname//'unknown operation'//tag,0, 0)
50       character*72 tag
119       tag = "atom"
120       call smd_system_set_component(tag,sp_atom)
122       tag = "parameters"
123       call smd_system_set_component(tag,sp_param)
125       tag = "type"
126       call smd_system_set_component(tag,sp_type)
128       tag = "lattice"
129       call smd_system_set_component(tag,sp_lattice)
131       tag = "potential"
132       call smd_system_set_component(tag,sp_pot)
134       tag = "coordinates"
135       call smd_system_set_component(tag,sp_coord)
137       tag = "force"
138       call smd_system_set_component(tag,sp_force)
140       tag = "charge"
141       call smd_system_set_component(tag,sp_charge)
143       tag = "fragment"
144       call smd_system_set_component(tag,sp_fragment)
148       tag = "excl_list"
149       call smd_system_set_component(tag,sp_exlist)
151       tag = "verlet_list"
152       call smd_system_set_component(tag,sp_vlist)
154       tag = "energy"
155       call smd_system_set_component(tag,sp_energy)
157       tag = "bond"
158       call smd_system_set_component(tag,sp_bond)
160       tag = "shakelist"
161       call smd_system_set_component(tag,sp_shakelist)
163       tag = "bondlist"
164       call smd_system_set_component(tag,sp_bondlist)
166       tag = "mass"
167       call smd_system_set_component(tag,sp_mass)
169       tag = "cutoff"
170       call smd_system_set_component(tag,sp_cutoff)
172       tag = "temperature"
173       call smd_system_set_component(tag,sp_temperature)
175       tag = "rtdb"
176       call smd_system_set_component(tag,sp_rtdb)
178       tag = "ewald"
179       call smd_system_set_component(tag,sp_ewald)
184       tag = "geom"
185       call smd_system_set_component(tag,sp_geom)
187       tag = "bq"
188       call smd_system_set_component(tag,sp_bq)
242       character*72 tag
303       tag = "atom"
304       call smd_system_set_component(tag,sp_atom)
306       tag = "parameters"
307       call smd_system_set_component(tag,sp_param)
309       tag = "type"
310       call smd_system_set_component(tag,sp_type)
312       tag = "lattice"
313       call smd_system_set_component(tag,sp_lattice)
315       tag = "potential"
316       call smd_system_set_component(tag,sp_pot)
318       tag = "coordinates"
319       call smd_system_set_component(tag,sp_coord)
321       tag = "force"
322       call smd_system_set_component(tag,sp_force)
324       tag = "charge"
325       call smd_system_set_component(tag,sp_charge)
327       tag = "excl_list"
328       call smd_system_set_component(tag,sp_exlist)
330       tag = "verlet_list"
331       call smd_system_set_component(tag,sp_vlist)
333       tag = "energy"
334       call smd_system_set_component(tag,sp_energy)
336       tag = "bond"
337       call smd_system_set_component(tag,sp_bond)
339       tag = "shakelist"
340       call smd_system_set_component(tag,sp_shakelist)
342       tag = "bondlist"
343       call smd_system_set_component(tag,sp_bondlist)
345       tag = "velocity"
346       call smd_system_set_component(tag,sp_velocity)
348       tag = "mass"
349       call smd_system_set_component(tag,sp_mass)
351       tag = "cutoff"
352       call smd_system_set_component(tag,sp_cutoff)
354       tag = "temperature"
355       call smd_system_set_component(tag,sp_temperature)
357       tag = "rtdb"
358       call smd_system_set_component(tag,sp_rtdb)
360       tag = "ewald"
361       call smd_system_set_component(tag,sp_ewald)