1 | c **************************************************************
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2 | c
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3 | c This file contains the subroutines: pdbread,pdbvars,atixpdb,getpar
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4 | c
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5 | c Copyright 2003-2005 Frank Eisenmenger, U.H.E. Hansmann,
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6 | c Shura Hayryan, Chin-Ku
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7 | c Copyright 2007 Frank Eisenmenger, U.H.E. Hansmann,
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8 | c Jan H. Meinke, Sandipan Mohanty
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9 | c
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10 | c **************************************************************
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11 |
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12 | subroutine pdbread(pdbfil,ier)
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13 |
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14 | c ....................................................
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15 | c PURPOSE: read protein atom coordinates from 'pdbfil'
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16 | c (no Hydrogens, only ATOM records)
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17 | c
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18 | c RETURNS: 0 = no errors / 1 = error
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19 | c
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20 | c CALLS: iopfil,iendst
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21 | c ......................................................
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22 |
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23 | implicit real*8 (a-h,o-z)
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24 | implicit integer*4 (i-n)
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25 |
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26 | include 'INCP.H'
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27 |
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28 | c -------------------------- input
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29 | character*(*) pdbfil
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30 | c -------------------------- local
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31 | dimension cor(3)
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32 | character atm*4,rsn*3,rsno*3,chn,chno,
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33 | # rsid*5,rsido*5,line*132
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34 |
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35 | natp=0
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36 | nchp=0
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37 | nrsp=0
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38 |
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39 | ier=1
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40 |
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41 | chno='&'
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42 | rsno='#&#'
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43 | rsido='#&#&#'
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44 |
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45 | l=iendst(pdbfil)
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46 | if (l.gt.0) then
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47 | lunpdb = 99
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48 | else
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49 | write (*,'(a)')
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50 | # ' pdbread> empty file name to read pdb-structure'
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51 |
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52 | return
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53 | endif
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54 |
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55 | io=iopfil(lunpdb,pdbfil,'old','formatted')
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56 |
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57 | if (io.le.0) then
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58 | write (*,'(a,/,a)')
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59 | # ' pdbread> ERROR opening file to read pdb-structure: ',
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60 | # pdbfil(1:iendst(pdbfil))
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61 |
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62 | return
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63 | endif
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64 |
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65 | 1 read (lunpdb,'(a)',end=3,err=2) line
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66 | l=iendst(line)
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67 |
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68 | if (l.lt.54.or.index(line(1:4),'ATOM').le.0) goto 1
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69 |
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70 | if ( line(17:17).ne.' ' ) then
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71 | write (*,'(a,/,a,/,a,/,2a)')
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72 | # ' pdbread> found alternate atom location: ',
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73 | # ' !',
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74 | # line(:l),' in file: ',pdbfil(1:iendst(pdbfil))
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75 |
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76 | close(lunpdb)
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77 | return
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78 | endif
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79 |
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80 | atm=line(13:16)
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81 |
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82 | if (index(atm(2:2),'H').gt.0) goto 1 ! no H
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83 |
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84 | read(line,10,err=2) iat,rsn,chn,rsid,(cor(i),i=1,3)
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85 |
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86 | if ((natp+1).gt.MXATP) then
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87 | write (*,'(a,i5,a,/,a)')
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88 | # ' pdbread> >MXATP (',MXATP,') ATOM lines in PDB file ',
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89 | # pdbfil(1:iendst(pdbfil))
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90 |
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91 | close(lunpdb)
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92 | return
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93 | endif
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94 |
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95 | if (chn.ne.chno) then ! new chain
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96 |
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97 | if ((nchp+1).gt.MXCHP) then
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98 | write (*,'(a,i3,a,/,a)')
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99 | # ' pdbread> >MXCHP (',MXCHP,') chains in PDB file ',
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100 | # pdbfil(1:iendst(pdbfil))
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101 |
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102 | close(lunpdb)
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103 | return
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104 | endif
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105 |
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106 | if ((nrsp+1).gt.MXRSP) then
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107 | write (*,'(a,i3,a,/,a)')
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108 | # ' pdbread> >MXRSP (',MXRSP,') residues in PDB file ',
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109 | # pdbfil(1:iendst(pdbfil))
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110 |
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111 | close(lunpdb)
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112 | return
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113 | endif
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114 |
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115 | if (nchp.eq.1) then
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116 | nchrsp(nchp)=nrsp
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117 | elseif (nchp.gt.1) then
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118 | nchrsp(nchp)=nrsp-nchrsp(nchp)
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119 | endif
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120 |
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121 | nchp=nchp+1
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122 | chno=chn
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123 | chnp(nchp)=chn
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124 |
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125 | nchrsp(nchp)=nrsp ! -1 1st res.
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126 |
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127 | if (nrsp.ge.1) then
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128 | nrsatp(nrsp)=natp-irsatp(nrsp)+1
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129 | endif
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130 |
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131 | rsido=rsid
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132 | rsno=rsn
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133 |
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134 | nrsp=nrsp+1
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135 | irsatp(nrsp)=natp+1
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136 | rsnmp(nrsp)=rsn
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137 | rsidp(nrsp)=rsid
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138 |
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139 | elseif (rsid.ne.rsido.or.rsn.ne.rsno) then ! new residue
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140 |
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141 | if ((nrsp+1).gt.MXRSP) then
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142 | write (*,'(a,i3,a,/,a)')
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143 | # ' pdbread> >MXRSP (',MXRSP,') residues in PDB file ',
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144 | # pdbfil(1:iendst(pdbfil))
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145 |
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146 | close(lunpdb)
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147 | return
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148 | endif
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149 |
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150 | nrsatp(nrsp)=natp-irsatp(nrsp)+1
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151 |
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152 | rsido=rsid
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153 | rsno=rsn
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154 |
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155 | nrsp=nrsp+1
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156 | irsatp(nrsp)=natp+1
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157 | rsnmp(nrsp)=rsn
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158 | rsidp(nrsp)=rsid
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159 |
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160 | endif
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161 |
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162 | natp=natp+1
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163 |
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164 | noatp(natp)=iat
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165 | atnmp(natp)=atm
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166 |
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167 | xatp(natp)=cor(1)
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168 | yatp(natp)=cor(2)
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169 | zatp(natp)=cor(3)
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170 |
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171 | goto 1
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172 |
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173 | 2 write (*,'(a,/,a,/,2a)')
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174 | # ' pdbread> ERROR reading ATOM line ',
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175 | # line(:l),
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176 | # ' from file ',pdbfil(1:iendst(pdbfil))
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177 |
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178 | close(lunpdb)
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179 | return
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180 |
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181 | 3 close(lunpdb)
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182 |
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183 | if (natp.gt.0) then
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184 |
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185 | if (nchp.eq.1) then
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186 | nchrsp(nchp)=nrsp
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187 | elseif (nchp.gt.1) then
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188 | nchrsp(nchp)=nrsp-nchrsp(nchp)
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189 | endif
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190 |
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191 | nrsatp(nrsp)=natp-irsatp(nrsp)+1
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192 | ier=0
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193 |
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194 | else
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195 |
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196 | write (*,'(a,/,a)')
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197 | # ' pdbread> NO atom coordinates selected from file ',
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198 | # pdbfil(1:iendst(pdbfil))
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199 |
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200 | endif
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201 |
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202 | return
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203 |
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204 | 10 format(6x,i5,6x,a3,1x,a1,a5,3x,3d8.3)
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205 |
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206 | end
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207 | c **************************************************************
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208 |
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209 | subroutine pdbvars()
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210 |
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211 | c --------------------------------------------------------------------
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212 | c PURPOSE: sequence,indices for selected atoms (data in INCP.H)
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213 | c & torsions from PDB to be used to build SMMP structure
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214 | c
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215 | c ixatp(i,)
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216 | c = indices for SMMP atoms pointing to PDB atoms
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217 | c (=0, if atom not selected)
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218 | c
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219 | c --------------------------------- ref. point & axes
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220 | c ixrfpt(3,),rfpt(3,),xrfax(3,),yrfax(3,),zrfax(3,)
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221 | c
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222 | c CALLS: tolost,getmol,bldmol,addend,atixpdb,setmvs,mklist,
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223 | c dihedr,fnd3ba,setsys,getpar,setvar,rmsdopt
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224 | c --------------------------------------------------------------------
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225 |
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226 | include 'INCL.H'
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227 | include 'INCP.H'
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228 |
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229 | character res*3
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230 | dimension rm(3,3),av1(3),av2(3),h(3)
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231 |
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232 |
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233 | nml=0
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234 | nrs=0
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235 |
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236 | do nc=1,nchp ! PDB chains
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237 |
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238 | c =============================== SMMP molecule
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239 | nml=nml+1
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240 | if (nml.gt.mxml) then
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241 | write(*,'(a,i4,2a)')' pdbvars> NUMBER of chains > '
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242 | # ,mxml,' in ',' ?'
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243 | stop
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244 | endif
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245 | ntlml=nml
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246 | c ----------------------------- 'nmml' = ChainID
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247 | nmml(nml)=chnp(nc)
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248 |
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249 | c ======================================== get sequence
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250 |
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251 | irb=nrs+1
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252 | ire=nrs+nchrsp(nc)
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253 | c ----------------------------- # of 1st & last residue
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254 | irsml1(nml)=irb
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255 | irsml2(nml)=ire
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256 |
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257 | do irs=irb,ire ! residues of chain 'nc'
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258 |
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259 | nrs=nrs+1
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260 |
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261 | if (nrs.gt.mxrs) then
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262 | write(*,'(a,i4,2a)') ' pdbvars> NUMBER of residues > '
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263 | # ,mxrs,' in ',' ?'
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264 | stop
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265 | endif
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266 |
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267 | res=rsnmp(irs)
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268 | call tolost(res)
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269 |
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270 | seq(nrs)=res
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271 |
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272 | if (.not.flex.and.irs.eq.irb.and.seq(nrs)(1:3).eq.'pro')
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273 | # seq(nrs)='pron' ! only ECEPP/3
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274 |
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275 | enddo ! residues
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276 |
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277 | c ======================== get initial coords. for molecule 'nml'
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278 | c with library values for deg. of freedom
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279 |
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280 | call getmol(nml) ! assemble res. data from libraries
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281 |
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282 | do i=1,6 ! initialize global parameters
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283 | gbpr(i,nml)=zero
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284 | enddo
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285 |
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286 | call bldmol(nml) ! co-ordinates
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287 | call addend(nml,'nh2 ','cooh') ! modify ends
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288 |
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289 | call atixpdb(nml) ! get 'ixatp'
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290 |
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291 | c -------------------------- 'load' SMMP variable information
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292 | call setmvs(nml) ! moving sets
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293 | call mklist(nml) ! interaction lists
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294 |
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295 | c ================================= get variables for 'nml'
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296 |
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297 | ii=ivrml1(nml)
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298 | do i=ii,ii+nvrml(nml)-1 ! SMMP torsions
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299 |
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300 | isrfvr(i) = .false.
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301 | fxvr(i) = .false.
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302 | idvr(i) = i
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303 |
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304 | it = ityvr(i)
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305 | i1 = iatvr(i)
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306 |
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307 | if (it.eq.3) then ! torsion
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308 |
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309 | i2=iowat(i1) ! indices of SMMP atoms
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310 | i3=iowat(i2)
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311 | i4=iowat(i3)
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312 |
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313 | j1=ixatp(i1) ! inds. for corresp. PDB atoms
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314 | j2=ixatp(i2)
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315 | j3=ixatp(i3)
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316 | j4=ixatp(i4)
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317 |
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318 | if (j1.le.0.or.j2.le.0.or.j3.le.0.or.j4.le.0) then
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319 |
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320 | vlvr(i) = toat(i1) ! default value from library
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321 |
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322 | else ! get value from PDB
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323 |
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324 | xat(i1)=xatp(j1)
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325 | yat(i1)=yatp(j1)
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326 | zat(i1)=zatp(j1)
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327 |
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328 | xat(i2)=xatp(j2)
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329 | yat(i2)=yatp(j2)
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330 | zat(i2)=zatp(j2)
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331 |
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332 | xat(i3)=xatp(j3)
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333 | yat(i3)=yatp(j3)
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334 | zat(i3)=zatp(j3)
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335 |
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336 | xat(i4)=xatp(j4)
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337 | yat(i4)=yatp(j4)
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338 | zat(i4)=zatp(j4)
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339 |
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340 | vlvr(i) = dihedr(i1,i2,i3,i4)
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341 |
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342 | isrfvr(i) = .true.
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343 |
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344 | endif
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345 |
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346 | elseif (it.eq.2) then ! b.angle
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347 | vlvr(i)=baat(i1)
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348 | elseif (it.eq.1) then ! b.length
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349 | vlvr(i)=blat(i1)
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350 | endif
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351 |
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352 | olvlvr(i) = vlvr(i)
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353 |
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354 | enddo ! SMMP vars.
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355 |
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356 | nvr = ivrml1(ntlml)+nvrml(ntlml)-1
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357 |
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358 | c ================================= global parameters for 'nml'
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359 |
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360 | c +++++++++++
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361 | inew=0
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362 |
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363 | if (inew.eq.1) then
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364 | c ++++++++++++++++++++++++
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365 |
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366 | call setvar(nml,vlvr)
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367 |
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368 | nrs = irsml2(nml)-irsml1(nml)+1
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369 | call rmsdopt(nml,1,nrs,ixatp,xatp,yatp,zatp,0,rm,av1,av2,rmsd)
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370 |
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371 | c ---------------------------- retrieve ref. coords.
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372 | c & transform acc. to opt. rmsd
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373 | do i=1,3
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374 | ii=ixrfpt(i,nml)
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375 |
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376 | h(1)=xat(ii)-av1(1)
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377 | h(2)=yat(ii)-av1(2)
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378 | h(3)=zat(ii)-av1(3)
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379 |
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380 | x=av2(1)
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381 | y=av2(2)
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382 | z=av2(3)
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383 |
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384 | do j=1,3
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385 | x = x + rm(j,1) * h(j)
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386 | y = y + rm(j,2) * h(j)
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387 | z = z + rm(j,3) * h(j)
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388 | enddo
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389 |
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390 | xat(ii)=x
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391 | yat(ii)=y
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392 | zat(ii)=z
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393 | enddo
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394 |
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395 | call getpar(nml)
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396 | call bldmol(nml) ! finally build SMMP molecule
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397 |
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398 | c ++++++++++++++++
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399 | else ! old
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400 | c ++++++++++++++++
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401 |
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402 | call fnd3ba(nml,i1,i2,i3) ! three 1st bb atoms in SMMP (e.g. n,ca,c')
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403 |
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404 | ixrfpt(1,nml)=i1
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405 | ixrfpt(2,nml)=i2
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406 | ixrfpt(3,nml)=i3
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407 |
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408 | c -------------------------------- retrieve ref. coords.
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409 | do i=1,3
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410 | ii=ixrfpt(i,nml)
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411 | ix=ixatp(ii)
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412 | if (ix.gt.0) then
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413 | xat(ii)=xatp(ix)
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414 | yat(ii)=yatp(ix)
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415 | zat(ii)=zatp(ix)
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416 | else
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417 | write(*,'(3a)') ' pdbvars> missing PDB atom ',nmat(ii),
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418 | # ' is ref. point for SMMP - cannot proceed !'
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419 | endif
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420 | enddo
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421 |
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422 | call getpar(nml)
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423 | call setvar(nml,vlvr) ! finally build SMMP molecule
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424 |
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425 | nrs = irsml2(nml)-irsml1(nml)+1
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426 | call rmsdopt(nml,1,nrs,ixatp,xatp,yatp,zatp,0,rm,av1,av2,rmsd)
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427 |
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428 | c ++++++++++
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429 | endif
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430 | c ++++++++++
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431 |
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432 | write(*,*) ' '
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433 | write(*,*) ' Initial RMSD ',rmsd
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434 |
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435 | enddo ! chains(molecules)
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436 |
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437 | return
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438 | end
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439 | c ***************************
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440 | subroutine atixpdb(nml)
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441 |
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442 | c --------------------------------------------------------------------
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443 | c PURPOSE: get ixatp - pointer of each SMMP atom to corresponding atom
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444 | c of reference structure loaded in 'INCP.H'
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445 | c (=0 if no corr. atom in ref. str.)
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446 | c
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447 | c CALLS: toupst
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448 | c --------------------------------------------------------------------
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449 |
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450 | include 'INCL.H'
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451 | include 'INCP.H'
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452 |
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453 | character*4 atm
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454 |
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455 |
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456 | atm=' '
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457 |
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458 | do irs=irsml1(nml),irsml2(nml) ! SMMP residues
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459 |
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460 | i1=irsatp(irs)
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461 | i2=i1+nrsatp(irs)-1
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462 |
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463 | do iat=iatrs1(irs),iatrs2(irs) ! SMMP atoms
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464 |
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465 | ix=0
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466 |
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467 | if (nmat(iat)(1:1).ne.'h') then ! ignore hydrogens
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468 |
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469 | atm(2:4)=nmat(iat)(1:3)
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470 | call toupst(atm)
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471 |
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472 | do i=i1,i2 ! atoms of PDB residue
|
---|
473 | if (index(atnmp(i),atm).gt.0) then
|
---|
474 | ix=i
|
---|
475 | goto 1
|
---|
476 | endif
|
---|
477 | enddo
|
---|
478 |
|
---|
479 | c write(*,'(8a)') ' pdbvars> ',atm,' not found in '
|
---|
480 | c # ,chnp(nc),' ',rsidp(irs),' ',rsnmp(irs)
|
---|
481 |
|
---|
482 | endif
|
---|
483 |
|
---|
484 | 1 ixatp(iat)=ix
|
---|
485 |
|
---|
486 | enddo ! SMMP atoms of 'irs'
|
---|
487 | enddo ! residues
|
---|
488 |
|
---|
489 | return
|
---|
490 | end
|
---|
491 | c **************************
|
---|
492 | subroutine getpar(nml)
|
---|
493 |
|
---|
494 | include 'INCL.H'
|
---|
495 |
|
---|
496 | parameter (TOL = 1.d-12)
|
---|
497 |
|
---|
498 | c Obtain molecule-fixed system (J,K,L) for 1st 3 bb-atoms,
|
---|
499 | c -> determine global parameters: shifts dX,dY,dZ
|
---|
500 | c & angles alpha,beta,gamma [rad], put into 'gbpr'
|
---|
501 | c
|
---|
502 | c CALLS: none
|
---|
503 | c
|
---|
504 |
|
---|
505 | i1=ixrfpt(1,nml) ! from 'INCL.H'
|
---|
506 | i2=ixrfpt(2,nml)
|
---|
507 | i3=ixrfpt(3,nml)
|
---|
508 | c -------------------------------------- Shifts
|
---|
509 | gbpr(1,nml) = xat(i1)
|
---|
510 | gbpr(2,nml) = yat(i1)
|
---|
511 | gbpr(3,nml) = zat(i1)
|
---|
512 |
|
---|
513 | do i = 4,6
|
---|
514 | gbpr(i,nml) = 0.d0
|
---|
515 | enddo
|
---|
516 | c --------------------------------- J
|
---|
517 | h1=xat(i2)
|
---|
518 | h2=yat(i2)
|
---|
519 | h3=zat(i2)
|
---|
520 |
|
---|
521 | x1=h1-xat(i1)
|
---|
522 | x2=h2-yat(i1)
|
---|
523 | x3=h3-zat(i1)
|
---|
524 |
|
---|
525 | d=sqrt(x1*x1+x2*x2+x3*x3)
|
---|
526 |
|
---|
527 | x1=x1/d
|
---|
528 | x2=x2/d
|
---|
529 | x3=x3/d
|
---|
530 | c --------------------------------- L
|
---|
531 | h1=xat(i3)-h1
|
---|
532 | h2=yat(i3)-h2
|
---|
533 | h3=zat(i3)-h3
|
---|
534 |
|
---|
535 | z1=x2*h3-x3*h2
|
---|
536 | z2=x3*h1-x1*h3
|
---|
537 | z3=x1*h2-x2*h1
|
---|
538 |
|
---|
539 | d=sqrt(z1*z1+z2*z2+z3*z3)
|
---|
540 |
|
---|
541 | z1=z1/d
|
---|
542 | z2=z2/d
|
---|
543 | z3=z3/d
|
---|
544 |
|
---|
545 | c ---------------------------------- K
|
---|
546 | y1=z2*x3-z3*x2
|
---|
547 | y2=z3*x1-z1*x3
|
---|
548 | y3=z1*x2-z2*x1
|
---|
549 |
|
---|
550 | if ( ( 1.d0 - abs(y3) ) .gt. TOL ) then ! ============ |beta| < PI/2
|
---|
551 |
|
---|
552 | c ----------------------------------------------- Y'
|
---|
553 | d = sqrt( y1 * y1 + y2 * y2 )
|
---|
554 | yp1= y1 / d
|
---|
555 | yp2= y2 / d
|
---|
556 |
|
---|
557 | gbpr(4,nml)= atan2( -yp1, yp2 ) ! alpha
|
---|
558 | gbpr(5,nml)= atan2( y3, ( y1*yp1+y2*yp2 ) ) ! beta
|
---|
559 | gbpr(6,nml)= atan2( ( z1*yp2-z2*yp1 ),( x1*yp2-x2*yp1 ) ) ! gamma
|
---|
560 |
|
---|
561 | else ! ======================= |beta| = PI/2
|
---|
562 |
|
---|
563 | gbpr(4,nml) = atan2( x2, x1 ) ! alpha+gamma
|
---|
564 |
|
---|
565 | if ( abs(y3) .lt. 1.d0 ) then ! beta
|
---|
566 | gbpr(5,nml) = asin(y3)
|
---|
567 | else if ( y3 .gt. 0.d0 ) then
|
---|
568 | gbpr(5,nml) = pi*.5d0
|
---|
569 | else
|
---|
570 | gbpr(5,nml) = -pi*.5d0
|
---|
571 | endif
|
---|
572 |
|
---|
573 | gbpr(6,nml) = 0.0
|
---|
574 |
|
---|
575 | endif
|
---|
576 |
|
---|
577 | return
|
---|
578 | end
|
---|
579 |
|
---|