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37 #ifndef GMX_MATH_VEC_H
38 #define GMX_MATH_VEC_H
41 collection of in-line ready operations:
43 lookup-table optimized scalar operations:
44 real gmx_invsqrt(real x)
49 void rvec_add(const rvec a,const rvec b,rvec c) c = a + b
50 void dvec_add(const dvec a,const dvec b,dvec c) c = a + b
51 void ivec_add(const ivec a,const ivec b,ivec c) c = a + b
52 void rvec_inc(rvec a,const rvec b) a += b
53 void dvec_inc(dvec a,const dvec b) a += b
54 void ivec_inc(ivec a,const ivec b) a += b
55 void rvec_sub(const rvec a,const rvec b,rvec c) c = a - b
56 void dvec_sub(const dvec a,const dvec b,dvec c) c = a - b
57 void rvec_dec(rvec a,rvec b) a -= b
58 void copy_rvec(const rvec a,rvec b) b = a (reals)
59 void copy_dvec(const dvec a,dvec b) b = a (reals)
60 void copy_ivec(const ivec a,ivec b) b = a (integers)
61 void ivec_sub(const ivec a,const ivec b,ivec c) c = a - b
62 void svmul(real a,rvec v1,rvec v2) v2 = a * v1
63 void dsvmul(double a,dvec v1,dvec v2) v2 = a * v1
64 void clear_rvec(rvec a) a = 0
65 void clear_dvec(dvec a) a = 0
66 void clear_ivec(rvec a) a = 0
67 void clear_rvecs(int n,rvec v[])
68 real iprod(rvec a,rvec b) = a . b (inner product)
69 double diprod(dvec a,dvec b) = a . b (inner product)
70 real iiprod(ivec a,ivec b) = a . b (integers)
71 real norm2(rvec a) = | a |^2 ( = x*y*z )
72 double dnorm2(dvec a) = | a |^2 ( = x*y*z )
73 real norm(rvec a) = | a |
74 double dnorm(dvec a) = | a |
75 void cprod(rvec a,rvec b,rvec c) c = a x b (cross product)
76 void dprod(rvec a,rvec b,rvec c) c = a x b (cross product)
77 void dprod(rvec a,rvec b,rvec c) c = a * b (direct product)
78 real cos_angle(rvec a,rvec b)
79 real cos_angle_no_table(rvec a,rvec b)
80 real distance2(rvec v1, rvec v2) = | v2 - v1 |^2
81 void unitv(rvec src,rvec dest) dest = src / |src|
82 void unitv_no_table(rvec src,rvec dest) dest = src / |src|
84 matrix (3x3) operations:
85 ! indicates that dest should not be the same as a, b or src
86 the _ur0 varieties work on matrices that have only zeros
87 in the upper right part, such as box matrices, these varieties
88 could produce less rounding errors, not due to the operations themselves,
89 but because the compiler can easier recombine the operations
90 void copy_mat(matrix a,matrix b) b = a
91 void clear_mat(matrix a) a = 0
92 void mmul(matrix a,matrix b,matrix dest) ! dest = a . b
93 void mmul_ur0(matrix a,matrix b,matrix dest) dest = a . b
94 void transpose(matrix src,matrix dest) ! dest = src*
95 void tmmul(matrix a,matrix b,matrix dest) ! dest = a* . b
96 void mtmul(matrix a,matrix b,matrix dest) ! dest = a . b*
97 real det(matrix a) = det(a)
98 void m_add(matrix a,matrix b,matrix dest) dest = a + b
99 void m_sub(matrix a,matrix b,matrix dest) dest = a - b
100 void msmul(matrix m1,real r1,matrix dest) dest = r1 * m1
101 void m_inv_ur0(matrix src,matrix dest) dest = src^-1
102 void m_inv(matrix src,matrix dest) ! dest = src^-1
103 void mvmul(matrix a,rvec src,rvec dest) ! dest = a . src
104 void mvmul_ur0(matrix a,rvec src,rvec dest) dest = a . src
105 void tmvmul_ur0(matrix a,rvec src,rvec dest) dest = a* . src
106 real trace(matrix m) = trace(m)
109 /* The file only depends on config.h for GMX_SOFTWARE_INVSQRT and
110 HAVE_*SQRT*. This is no problem with public headers because
111 it is OK if user code uses a different rsqrt implementation */
118 #include "gromacs/math/units.h"
119 #include "gromacs/math/utilities.h"
120 #include "gromacs/math/vectypes.h"
121 #include "gromacs/utility/basedefinitions.h"
122 #include "gromacs/utility/fatalerror.h"
123 #include "gromacs/utility/real.h"
128 } /* avoid screwing up indentation */
131 #ifdef GMX_SOFTWARE_INVSQRT
132 #define EXP_LSB 0x00800000
133 #define EXP_MASK 0x7f800000
135 #define FRACT_MASK 0x007fffff
136 #define FRACT_SIZE 11 /* significant part of fraction */
137 #define FRACT_SHIFT (EXP_SHIFT-FRACT_SIZE)
138 #define EXP_ADDR(val) (((val)&EXP_MASK)>>EXP_SHIFT)
139 #define FRACT_ADDR(val) (((val)&(FRACT_MASK|EXP_LSB))>>FRACT_SHIFT)
141 extern const unsigned int gmx_invsqrt_exptab[];
142 extern const unsigned int gmx_invsqrt_fracttab[];
150 static gmx_inline real gmx_software_invsqrt(real x)
152 const real half = 0.5;
153 const real three = 3.0;
154 t_convert result, bit_pattern;
155 unsigned int exp, fract;
162 bit_pattern.fval = x;
163 exp = EXP_ADDR(bit_pattern.bval);
164 fract = FRACT_ADDR(bit_pattern.bval);
165 result.bval = gmx_invsqrt_exptab[exp] | gmx_invsqrt_fracttab[fract];
168 y = (half*lu*(three-((x*lu)*lu)));
170 y2 = (half*y*(three-((x*y)*y)));
172 return y2; /* 10 Flops */
174 return y; /* 5 Flops */
177 #define gmx_invsqrt(x) gmx_software_invsqrt(x)
179 #endif /* gmx_invsqrt */
184 # define gmx_invsqrt(x) rsqrt(x)
186 # define gmx_invsqrt(x) (1.0/sqrt(x))
190 # define gmx_invsqrt(x) rsqrtf(x)
191 # elif defined HAVE_RSQRT
192 # define gmx_invsqrt(x) rsqrt(x)
193 # elif defined HAVE_SQRTF
194 # define gmx_invsqrt(x) (1.0/sqrtf(x))
196 # define gmx_invsqrt(x) (1.0/sqrt(x))
202 static gmx_inline real sqr(real x)
207 static gmx_inline double dsqr(double x)
212 /* Maclaurin series for sinh(x)/x, useful for NH chains and MTTK pressure control
213 Here, we compute it to 10th order, which might be overkill, 8th is probably enough,
214 but it's not very much more expensive. */
216 static gmx_inline real series_sinhx(real x)
219 return (1 + (x2/6.0)*(1 + (x2/20.0)*(1 + (x2/42.0)*(1 + (x2/72.0)*(1 + (x2/110.0))))));
222 static gmx_inline void rvec_add(const rvec a, const rvec b, rvec c)
235 static gmx_inline void dvec_add(const dvec a, const dvec b, dvec c)
248 static gmx_inline void ivec_add(const ivec a, const ivec b, ivec c)
261 static gmx_inline void rvec_inc(rvec a, const rvec b)
274 static gmx_inline void dvec_inc(dvec a, const dvec b)
287 static gmx_inline void rvec_sub(const rvec a, const rvec b, rvec c)
300 static gmx_inline void dvec_sub(const dvec a, const dvec b, dvec c)
313 static gmx_inline void rvec_dec(rvec a, const rvec b)
326 static gmx_inline void copy_rvec(const rvec a, rvec b)
333 static gmx_inline void copy_rvecn(gmx_cxx_const rvec *a, rvec *b, int startn, int endn)
336 for (i = startn; i < endn; i++)
344 static gmx_inline void copy_dvec(const dvec a, dvec b)
351 static gmx_inline void copy_ivec(const ivec a, ivec b)
358 static gmx_inline void ivec_sub(const ivec a, const ivec b, ivec c)
371 static gmx_inline void copy_mat(gmx_cxx_const matrix a, matrix b)
373 copy_rvec(a[XX], b[XX]);
374 copy_rvec(a[YY], b[YY]);
375 copy_rvec(a[ZZ], b[ZZ]);
378 static gmx_inline void svmul(real a, const rvec v1, rvec v2)
385 static gmx_inline void dsvmul(double a, const dvec v1, dvec v2)
392 static gmx_inline real distance2(const rvec v1, const rvec v2)
394 return sqr(v2[XX]-v1[XX]) + sqr(v2[YY]-v1[YY]) + sqr(v2[ZZ]-v1[ZZ]);
397 static gmx_inline void clear_rvec(rvec a)
399 /* The ibm compiler has problems with inlining this
400 * when we use a const real variable
407 static gmx_inline void clear_dvec(dvec a)
409 /* The ibm compiler has problems with inlining this
410 * when we use a const real variable
417 static gmx_inline void clear_ivec(ivec a)
424 static gmx_inline void clear_rvecs(int n, rvec v[])
428 for (i = 0; (i < n); i++)
434 static gmx_inline void clear_mat(matrix a)
436 const real nul = 0.0;
438 a[XX][XX] = a[XX][YY] = a[XX][ZZ] = nul;
439 a[YY][XX] = a[YY][YY] = a[YY][ZZ] = nul;
440 a[ZZ][XX] = a[ZZ][YY] = a[ZZ][ZZ] = nul;
443 static gmx_inline real iprod(const rvec a, const rvec b)
445 return (a[XX]*b[XX]+a[YY]*b[YY]+a[ZZ]*b[ZZ]);
448 static gmx_inline double diprod(const dvec a, const dvec b)
450 return (a[XX]*b[XX]+a[YY]*b[YY]+a[ZZ]*b[ZZ]);
453 static gmx_inline int iiprod(const ivec a, const ivec b)
455 return (a[XX]*b[XX]+a[YY]*b[YY]+a[ZZ]*b[ZZ]);
458 static gmx_inline real norm2(const rvec a)
460 return a[XX]*a[XX]+a[YY]*a[YY]+a[ZZ]*a[ZZ];
463 static gmx_inline double dnorm2(const dvec a)
465 return a[XX]*a[XX]+a[YY]*a[YY]+a[ZZ]*a[ZZ];
469 * As dnorm() uses sqrt() (which is slow) _only_ use it if you are sure you
470 * don't need 1/dnorm(), otherwise use dnorm2()*dinvnorm(). */
471 static gmx_inline double dnorm(const dvec a)
473 return sqrt(diprod(a, a));
477 * As norm() uses sqrtf() (which is slow) _only_ use it if you are sure you
478 * don't need 1/norm(), otherwise use norm2()*invnorm(). */
479 static gmx_inline real norm(const rvec a)
481 /* This is ugly, but we deliberately do not define gmx_sqrt() and handle the
482 * float/double case here instead to avoid gmx_sqrt() being accidentally used. */
485 #elif defined HAVE_SQRTF
486 return sqrtf(iprod(a, a));
488 return sqrt(iprod(a, a));
492 static gmx_inline real invnorm(const rvec a)
494 return gmx_invsqrt(norm2(a));
497 static gmx_inline real dinvnorm(const dvec a)
499 return gmx_invsqrt(dnorm2(a));
503 * Do _not_ use these routines to calculate the angle between two vectors
504 * as acos(cos_angle(u,v)). While it might seem obvious, the acos function
505 * is very flat close to -1 and 1, which will lead to accuracy-loss.
506 * Instead, use the new gmx_angle() function directly.
508 static gmx_inline real
509 cos_angle(const rvec a, const rvec b)
512 * ax*bx + ay*by + az*bz
513 * cos-vec (a,b) = ---------------------
518 double aa, bb, ip, ipa, ipb, ipab; /* For accuracy these must be double! */
520 ip = ipa = ipb = 0.0;
521 for (m = 0; (m < DIM); m++) /* 18 */
532 cosval = ip*gmx_invsqrt(ipab); /* 7 */
552 * Do _not_ use these routines to calculate the angle between two vectors
553 * as acos(cos_angle(u,v)). While it might seem obvious, the acos function
554 * is very flat close to -1 and 1, which will lead to accuracy-loss.
555 * Instead, use the new gmx_angle() function directly.
557 static gmx_inline real
558 cos_angle_no_table(const rvec a, const rvec b)
560 /* This version does not need the invsqrt lookup table */
563 double aa, bb, ip, ipa, ipb; /* For accuracy these must be double! */
565 ip = ipa = ipb = 0.0;
566 for (m = 0; (m < DIM); m++) /* 18 */
574 cosval = ip/sqrt(ipa*ipb); /* 12 */
589 static gmx_inline void cprod(const rvec a, const rvec b, rvec c)
591 c[XX] = a[YY]*b[ZZ]-a[ZZ]*b[YY];
592 c[YY] = a[ZZ]*b[XX]-a[XX]*b[ZZ];
593 c[ZZ] = a[XX]*b[YY]-a[YY]*b[XX];
596 static gmx_inline void dcprod(const dvec a, const dvec b, dvec c)
598 c[XX] = a[YY]*b[ZZ]-a[ZZ]*b[YY];
599 c[YY] = a[ZZ]*b[XX]-a[XX]*b[ZZ];
600 c[ZZ] = a[XX]*b[YY]-a[YY]*b[XX];
603 /* This routine calculates the angle between a & b without any loss of accuracy close to 0/PI.
604 * If you only need cos(theta), use the cos_angle() routines to save a few cycles.
605 * This routine is faster than it might appear, since atan2 is accelerated on many CPUs (e.g. x86).
607 static gmx_inline real
608 gmx_angle(const rvec a, const rvec b)
618 return atan2(wlen, s);
621 static gmx_inline void mmul_ur0(gmx_cxx_const matrix a, gmx_cxx_const matrix b, matrix dest)
623 dest[XX][XX] = a[XX][XX]*b[XX][XX];
626 dest[YY][XX] = a[YY][XX]*b[XX][XX]+a[YY][YY]*b[YY][XX];
627 dest[YY][YY] = a[YY][YY]*b[YY][YY];
629 dest[ZZ][XX] = a[ZZ][XX]*b[XX][XX]+a[ZZ][YY]*b[YY][XX]+a[ZZ][ZZ]*b[ZZ][XX];
630 dest[ZZ][YY] = a[ZZ][YY]*b[YY][YY]+a[ZZ][ZZ]*b[ZZ][YY];
631 dest[ZZ][ZZ] = a[ZZ][ZZ]*b[ZZ][ZZ];
634 static gmx_inline void mmul(gmx_cxx_const matrix a, gmx_cxx_const matrix b, matrix dest)
636 dest[XX][XX] = a[XX][XX]*b[XX][XX]+a[XX][YY]*b[YY][XX]+a[XX][ZZ]*b[ZZ][XX];
637 dest[YY][XX] = a[YY][XX]*b[XX][XX]+a[YY][YY]*b[YY][XX]+a[YY][ZZ]*b[ZZ][XX];
638 dest[ZZ][XX] = a[ZZ][XX]*b[XX][XX]+a[ZZ][YY]*b[YY][XX]+a[ZZ][ZZ]*b[ZZ][XX];
639 dest[XX][YY] = a[XX][XX]*b[XX][YY]+a[XX][YY]*b[YY][YY]+a[XX][ZZ]*b[ZZ][YY];
640 dest[YY][YY] = a[YY][XX]*b[XX][YY]+a[YY][YY]*b[YY][YY]+a[YY][ZZ]*b[ZZ][YY];
641 dest[ZZ][YY] = a[ZZ][XX]*b[XX][YY]+a[ZZ][YY]*b[YY][YY]+a[ZZ][ZZ]*b[ZZ][YY];
642 dest[XX][ZZ] = a[XX][XX]*b[XX][ZZ]+a[XX][YY]*b[YY][ZZ]+a[XX][ZZ]*b[ZZ][ZZ];
643 dest[YY][ZZ] = a[YY][XX]*b[XX][ZZ]+a[YY][YY]*b[YY][ZZ]+a[YY][ZZ]*b[ZZ][ZZ];
644 dest[ZZ][ZZ] = a[ZZ][XX]*b[XX][ZZ]+a[ZZ][YY]*b[YY][ZZ]+a[ZZ][ZZ]*b[ZZ][ZZ];
647 static gmx_inline void transpose(gmx_cxx_const matrix src, matrix dest)
649 dest[XX][XX] = src[XX][XX];
650 dest[YY][XX] = src[XX][YY];
651 dest[ZZ][XX] = src[XX][ZZ];
652 dest[XX][YY] = src[YY][XX];
653 dest[YY][YY] = src[YY][YY];
654 dest[ZZ][YY] = src[YY][ZZ];
655 dest[XX][ZZ] = src[ZZ][XX];
656 dest[YY][ZZ] = src[ZZ][YY];
657 dest[ZZ][ZZ] = src[ZZ][ZZ];
660 static gmx_inline void tmmul(gmx_cxx_const matrix a, gmx_cxx_const matrix b, matrix dest)
662 /* Computes dest=mmul(transpose(a),b,dest) - used in do_pr_pcoupl */
663 dest[XX][XX] = a[XX][XX]*b[XX][XX]+a[YY][XX]*b[YY][XX]+a[ZZ][XX]*b[ZZ][XX];
664 dest[XX][YY] = a[XX][XX]*b[XX][YY]+a[YY][XX]*b[YY][YY]+a[ZZ][XX]*b[ZZ][YY];
665 dest[XX][ZZ] = a[XX][XX]*b[XX][ZZ]+a[YY][XX]*b[YY][ZZ]+a[ZZ][XX]*b[ZZ][ZZ];
666 dest[YY][XX] = a[XX][YY]*b[XX][XX]+a[YY][YY]*b[YY][XX]+a[ZZ][YY]*b[ZZ][XX];
667 dest[YY][YY] = a[XX][YY]*b[XX][YY]+a[YY][YY]*b[YY][YY]+a[ZZ][YY]*b[ZZ][YY];
668 dest[YY][ZZ] = a[XX][YY]*b[XX][ZZ]+a[YY][YY]*b[YY][ZZ]+a[ZZ][YY]*b[ZZ][ZZ];
669 dest[ZZ][XX] = a[XX][ZZ]*b[XX][XX]+a[YY][ZZ]*b[YY][XX]+a[ZZ][ZZ]*b[ZZ][XX];
670 dest[ZZ][YY] = a[XX][ZZ]*b[XX][YY]+a[YY][ZZ]*b[YY][YY]+a[ZZ][ZZ]*b[ZZ][YY];
671 dest[ZZ][ZZ] = a[XX][ZZ]*b[XX][ZZ]+a[YY][ZZ]*b[YY][ZZ]+a[ZZ][ZZ]*b[ZZ][ZZ];
674 static gmx_inline void mtmul(gmx_cxx_const matrix a, gmx_cxx_const matrix b, matrix dest)
676 /* Computes dest=mmul(a,transpose(b),dest) - used in do_pr_pcoupl */
677 dest[XX][XX] = a[XX][XX]*b[XX][XX]+a[XX][YY]*b[XX][YY]+a[XX][ZZ]*b[XX][ZZ];
678 dest[XX][YY] = a[XX][XX]*b[YY][XX]+a[XX][YY]*b[YY][YY]+a[XX][ZZ]*b[YY][ZZ];
679 dest[XX][ZZ] = a[XX][XX]*b[ZZ][XX]+a[XX][YY]*b[ZZ][YY]+a[XX][ZZ]*b[ZZ][ZZ];
680 dest[YY][XX] = a[YY][XX]*b[XX][XX]+a[YY][YY]*b[XX][YY]+a[YY][ZZ]*b[XX][ZZ];
681 dest[YY][YY] = a[YY][XX]*b[YY][XX]+a[YY][YY]*b[YY][YY]+a[YY][ZZ]*b[YY][ZZ];
682 dest[YY][ZZ] = a[YY][XX]*b[ZZ][XX]+a[YY][YY]*b[ZZ][YY]+a[YY][ZZ]*b[ZZ][ZZ];
683 dest[ZZ][XX] = a[ZZ][XX]*b[XX][XX]+a[ZZ][YY]*b[XX][YY]+a[ZZ][ZZ]*b[XX][ZZ];
684 dest[ZZ][YY] = a[ZZ][XX]*b[YY][XX]+a[ZZ][YY]*b[YY][YY]+a[ZZ][ZZ]*b[YY][ZZ];
685 dest[ZZ][ZZ] = a[ZZ][XX]*b[ZZ][XX]+a[ZZ][YY]*b[ZZ][YY]+a[ZZ][ZZ]*b[ZZ][ZZ];
688 static gmx_inline real det(gmx_cxx_const matrix a)
690 return ( a[XX][XX]*(a[YY][YY]*a[ZZ][ZZ]-a[ZZ][YY]*a[YY][ZZ])
691 -a[YY][XX]*(a[XX][YY]*a[ZZ][ZZ]-a[ZZ][YY]*a[XX][ZZ])
692 +a[ZZ][XX]*(a[XX][YY]*a[YY][ZZ]-a[YY][YY]*a[XX][ZZ]));
696 static gmx_inline void m_add(gmx_cxx_const matrix a, gmx_cxx_const matrix b, matrix dest)
698 dest[XX][XX] = a[XX][XX]+b[XX][XX];
699 dest[XX][YY] = a[XX][YY]+b[XX][YY];
700 dest[XX][ZZ] = a[XX][ZZ]+b[XX][ZZ];
701 dest[YY][XX] = a[YY][XX]+b[YY][XX];
702 dest[YY][YY] = a[YY][YY]+b[YY][YY];
703 dest[YY][ZZ] = a[YY][ZZ]+b[YY][ZZ];
704 dest[ZZ][XX] = a[ZZ][XX]+b[ZZ][XX];
705 dest[ZZ][YY] = a[ZZ][YY]+b[ZZ][YY];
706 dest[ZZ][ZZ] = a[ZZ][ZZ]+b[ZZ][ZZ];
709 static gmx_inline void m_sub(gmx_cxx_const matrix a, gmx_cxx_const matrix b, matrix dest)
711 dest[XX][XX] = a[XX][XX]-b[XX][XX];
712 dest[XX][YY] = a[XX][YY]-b[XX][YY];
713 dest[XX][ZZ] = a[XX][ZZ]-b[XX][ZZ];
714 dest[YY][XX] = a[YY][XX]-b[YY][XX];
715 dest[YY][YY] = a[YY][YY]-b[YY][YY];
716 dest[YY][ZZ] = a[YY][ZZ]-b[YY][ZZ];
717 dest[ZZ][XX] = a[ZZ][XX]-b[ZZ][XX];
718 dest[ZZ][YY] = a[ZZ][YY]-b[ZZ][YY];
719 dest[ZZ][ZZ] = a[ZZ][ZZ]-b[ZZ][ZZ];
722 static gmx_inline void msmul(gmx_cxx_const matrix m1, real r1, matrix dest)
724 dest[XX][XX] = r1*m1[XX][XX];
725 dest[XX][YY] = r1*m1[XX][YY];
726 dest[XX][ZZ] = r1*m1[XX][ZZ];
727 dest[YY][XX] = r1*m1[YY][XX];
728 dest[YY][YY] = r1*m1[YY][YY];
729 dest[YY][ZZ] = r1*m1[YY][ZZ];
730 dest[ZZ][XX] = r1*m1[ZZ][XX];
731 dest[ZZ][YY] = r1*m1[ZZ][YY];
732 dest[ZZ][ZZ] = r1*m1[ZZ][ZZ];
735 static gmx_inline void m_inv_ur0(gmx_cxx_const matrix src, matrix dest)
737 double tmp = src[XX][XX]*src[YY][YY]*src[ZZ][ZZ];
738 if (fabs(tmp) <= 100*GMX_REAL_MIN)
740 gmx_fatal(FARGS, "Can not invert matrix, determinant is zero");
743 dest[XX][XX] = 1/src[XX][XX];
744 dest[YY][YY] = 1/src[YY][YY];
745 dest[ZZ][ZZ] = 1/src[ZZ][ZZ];
746 dest[ZZ][XX] = (src[YY][XX]*src[ZZ][YY]*dest[YY][YY]
747 - src[ZZ][XX])*dest[XX][XX]*dest[ZZ][ZZ];
748 dest[YY][XX] = -src[YY][XX]*dest[XX][XX]*dest[YY][YY];
749 dest[ZZ][YY] = -src[ZZ][YY]*dest[YY][YY]*dest[ZZ][ZZ];
755 static gmx_inline void m_inv(gmx_cxx_const matrix src, matrix dest)
757 const real smallreal = (real)1.0e-24;
758 const real largereal = (real)1.0e24;
765 if ((fc <= smallreal) || (fc >= largereal))
767 gmx_fatal(FARGS, "Can not invert matrix, determinant = %e", deter);
770 dest[XX][XX] = c*(src[YY][YY]*src[ZZ][ZZ]-src[ZZ][YY]*src[YY][ZZ]);
771 dest[XX][YY] = -c*(src[XX][YY]*src[ZZ][ZZ]-src[ZZ][YY]*src[XX][ZZ]);
772 dest[XX][ZZ] = c*(src[XX][YY]*src[YY][ZZ]-src[YY][YY]*src[XX][ZZ]);
773 dest[YY][XX] = -c*(src[YY][XX]*src[ZZ][ZZ]-src[ZZ][XX]*src[YY][ZZ]);
774 dest[YY][YY] = c*(src[XX][XX]*src[ZZ][ZZ]-src[ZZ][XX]*src[XX][ZZ]);
775 dest[YY][ZZ] = -c*(src[XX][XX]*src[YY][ZZ]-src[YY][XX]*src[XX][ZZ]);
776 dest[ZZ][XX] = c*(src[YY][XX]*src[ZZ][YY]-src[ZZ][XX]*src[YY][YY]);
777 dest[ZZ][YY] = -c*(src[XX][XX]*src[ZZ][YY]-src[ZZ][XX]*src[XX][YY]);
778 dest[ZZ][ZZ] = c*(src[XX][XX]*src[YY][YY]-src[YY][XX]*src[XX][YY]);
781 static gmx_inline void mvmul(gmx_cxx_const matrix a, const rvec src, rvec dest)
783 dest[XX] = a[XX][XX]*src[XX]+a[XX][YY]*src[YY]+a[XX][ZZ]*src[ZZ];
784 dest[YY] = a[YY][XX]*src[XX]+a[YY][YY]*src[YY]+a[YY][ZZ]*src[ZZ];
785 dest[ZZ] = a[ZZ][XX]*src[XX]+a[ZZ][YY]*src[YY]+a[ZZ][ZZ]*src[ZZ];
789 static gmx_inline void mvmul_ur0(gmx_cxx_const matrix a, const rvec src, rvec dest)
791 dest[ZZ] = a[ZZ][XX]*src[XX]+a[ZZ][YY]*src[YY]+a[ZZ][ZZ]*src[ZZ];
792 dest[YY] = a[YY][XX]*src[XX]+a[YY][YY]*src[YY];
793 dest[XX] = a[XX][XX]*src[XX];
796 static gmx_inline void tmvmul_ur0(gmx_cxx_const matrix a, const rvec src, rvec dest)
798 dest[XX] = a[XX][XX]*src[XX]+a[YY][XX]*src[YY]+a[ZZ][XX]*src[ZZ];
799 dest[YY] = a[YY][YY]*src[YY]+a[ZZ][YY]*src[ZZ];
800 dest[ZZ] = a[ZZ][ZZ]*src[ZZ];
803 static gmx_inline void unitv(const rvec src, rvec dest)
807 linv = gmx_invsqrt(norm2(src));
808 dest[XX] = linv*src[XX];
809 dest[YY] = linv*src[YY];
810 dest[ZZ] = linv*src[ZZ];
813 static gmx_inline void unitv_no_table(const rvec src, rvec dest)
817 linv = 1.0/sqrt(norm2(src));
818 dest[XX] = linv*src[XX];
819 dest[YY] = linv*src[YY];
820 dest[ZZ] = linv*src[ZZ];
823 static void calc_lll(const rvec box, rvec lll)
825 lll[XX] = 2.0*M_PI/box[XX];
826 lll[YY] = 2.0*M_PI/box[YY];
827 lll[ZZ] = 2.0*M_PI/box[ZZ];
830 static gmx_inline real trace(gmx_cxx_const matrix m)
832 return (m[XX][XX]+m[YY][YY]+m[ZZ][ZZ]);
835 static gmx_inline real _divide_err(real a, real b, const char *file, int line)
837 if (fabs(b) <= GMX_REAL_MIN)
839 gmx_fatal(FARGS, "Dividing by zero, file %s, line %d", file, line);
844 static gmx_inline int _mod(int a, int b, char *file, int line)
848 gmx_fatal(FARGS, "Modulo zero, file %s, line %d", file, line);
853 /* Operations on multidimensional rvecs, used e.g. in edsam.c */
854 static gmx_inline void m_rveccopy(int dim, gmx_cxx_const rvec *a, rvec *b)
859 for (i = 0; i < dim; i++)
861 copy_rvec(a[i], b[i]);
865 /*computer matrix vectors from base vectors and angles */
866 static gmx_inline void matrix_convert(matrix box, const rvec vec, rvec angle)
868 svmul(DEG2RAD, angle, angle);
869 box[XX][XX] = vec[XX];
870 box[YY][XX] = vec[YY]*cos(angle[ZZ]);
871 box[YY][YY] = vec[YY]*sin(angle[ZZ]);
872 box[ZZ][XX] = vec[ZZ]*cos(angle[YY]);
873 box[ZZ][YY] = vec[ZZ]
874 *(cos(angle[XX])-cos(angle[YY])*cos(angle[ZZ]))/sin(angle[ZZ]);
875 box[ZZ][ZZ] = sqrt(sqr(vec[ZZ])
876 -box[ZZ][XX]*box[ZZ][XX]-box[ZZ][YY]*box[ZZ][YY]);
879 #define divide_err(a, b) _divide_err((a), (b), __FILE__, __LINE__)
880 #define mod(a, b) _mod((a), (b), __FILE__, __LINE__)