- Timestamp:
- 11/19/09 11:29:26 (14 years ago)
- Branches:
- master
- Children:
- 08edfcf
- Parents:
- 2d5d396
- File:
-
- 1 edited
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hbond.f
r2d5d396 r2019dff 32 32 33 33 include 'INCL.H' 34 35 integer nml 36 37 integer mhb 38 39 integer nursat 40 double precision atbase 41 42 integer ipr, i2s, i, i14, i1, i1s, i2, ia, ixhb, id, ifivr, ii, ih 43 integer ims, io, iv, ivw, ix, k, jj, j, n, na, nd, ntlvr, iat 34 44 35 45 !f2py intent(out) mhb … … 211 221 212 222 integer*4 mhb 223 integer iml, ires, jml, jat, jres 224 225 integer ia, iat, ih 226 213 227 mhb = 0 214 228 do iml = 1, ntlml … … 237 251 238 252 include 'INCL.H' 239 253 integer i 254 255 integer j 256 257 integer ih 258 259 integer ia, ib, id, ihb 260 261 double precision valang 262 263 double precision cdah, cdad, adab, adha, ahab, dah, dad 264 240 265 ihb = ihbty(ityat(i),ityat(j)) 241 266 … … 291 316 292 317 include 'INCL.H' 293 318 double precision cdah, cang, cahb, cdad 319 integer i 320 321 integer j 322 323 integer ih 324 325 integer ia, ib, id, ihb 326 327 double precision valang 328 294 329 parameter (cdad=3.9d0, 295 330 & cdah=2.5d0, … … 351 386 352 387 include 'INCL.H' 353 388 integer i 389 390 integer j 391 392 integer ih 393 394 double precision cahb, cdah, cang, valang 395 396 integer ia, ihb, id 354 397 parameter (cdah=2.5d0, 355 398 & cang=140.d0)
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